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1059105-22-4 molecular structure
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4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]-2,5-dihydropyrimidin-2-imine

ChemBase ID: 5845
Molecular Formular: C18H20N6OS
Molecular Mass: 368.456
Monoisotopic Mass: 368.14193029
SMILES and InChIs

SMILES:
C1COCCN1c1ccc(cc1)/N=C\1/N=C(CC=N1)c1sc(nc1C)N
Canonical SMILES:
Nc1nc(c(s1)C1=N/C(=N/c2ccc(cc2)N2CCOCC2)/N=CC1)C
InChI:
InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-5,7H,6,8-11H2,1H3,(H2,19,21)/b22-18+
InChIKey:
RPSZSAKYXPWBRR-RELWKKBWSA-N

Cite this record

CBID:5845 http://www.chembase.cn/molecule-5845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]-2,5-dihydropyrimidin-2-imine
4-methyl-5-[(2E)-2-{[4-(morpholin-4-yl)phenyl]imino}-2,5-dihydropyrimidin-4-yl]-1,3-thiazol-2-amine
IUPAC Traditional name
4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]-5H-pyrimidin-2-imine
4-methyl-5-[(2E)-2-{[4-(morpholin-4-yl)phenyl]imino}-5H-pyrimidin-4-yl]-1,3-thiazol-2-amine
Synonyms
5-[2,5-Dihydro-2-[[4-(4-morpholinyl)phenyl]imino]-4-pyrimidinyl]-4-methyl-2-thiazolamine
CYC-116
4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE
CAS Number
1059105-22-4
PubChem SID
99444690
160969272
PubChem CID
11840966

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
C987730 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 12.624168  H Acceptors
H Donor LogD (pH = 5.5) 1.9945294 
LogD (pH = 7.4) 2.0210578  Log P 2.0214097 
Molar Refractivity 105.3427 cm3 Polarizability 37.876816 Å3
Polar Surface Area 88.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.46  LOG S -3.83 
Solubility (Water) 5.40e-02 g/l 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

DrugBank DrugBank TRC TRC
DrugBank - DB08219 external link
Drug information: experimental
Toronto Research Chemicals - C987730 external link
An Aurora kinase inhibitor, used to treat patients with advanced solid tumors.

REFERENCES

REFERENCES

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  • • Carlson, H., et al.: Mol. Pharmacol., 57, 213 (2000)
  • • Hou, T., et al.: Curr. Pharm. Des., 10, 1011 (2000)
  • • Verdonk, M., et al.: J. Med. Chem., 48, 6504 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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