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34654-81-4 molecular structure
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6-[(3-chloropropyl)amino]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 164613
Molecular Formular: C9H14ClN3O2
Molecular Mass: 231.67936
Monoisotopic Mass: 231.07745438
SMILES and InChIs

SMILES:
ClCCCNc1cc(=O)n(c(=O)n1C)C
Canonical SMILES:
ClCCCNc1cc(=O)n(c(=O)n1C)C
InChI:
InChI=1S/C9H14ClN3O2/c1-12-7(11-5-3-4-10)6-8(14)13(2)9(12)15/h6,11H,3-5H2,1-2H3
InChIKey:
RPYBDDBZRQGARJ-UHFFFAOYSA-N

Cite this record

CBID:164613 http://www.chembase.cn/molecule-164613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[(3-chloropropyl)amino]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
6-[(3-chloropropyl)amino]-1,3-dimethylpyrimidine-2,4-dione
Synonyms
6-[(3-Chloropropyl)amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
6-[(3-Chloropropyl)amino]-1,3-dimethyluracil
6-(3-Chloropropylamino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
6-((3-Chloropropyl)aMino)-1,3-diMethylpyriMidine-2,4(1H,3H)-dione
CAS Number
34654-81-4
PubChem SID
162258748
PubChem CID
3015699

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3015699 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.24789177  LogD (pH = 7.4) 0.24789177 
Log P 0.24789177  Molar Refractivity 67.682 cm3
Polarizability 21.825262 Å3 Polar Surface Area 52.65 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
97% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C379800 external link
6-(3-Chloropropylamino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione is an impurity of Urapidil (U815400).

REFERENCES

REFERENCES

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  • • Kubota, K., et al.: Bioorg. Med. Chem. Lett., 19, 2766 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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