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135481-57-1 molecular structure
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6-benzyl-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-2,4-dione

ChemBase ID: 64716
Molecular Formular: C14H15N3O2
Molecular Mass: 257.2878
Monoisotopic Mass: 257.11642674
SMILES and InChIs

SMILES:
c12c(=O)[nH]c(=O)[nH]c1CCN(C2)Cc1ccccc1
Canonical SMILES:
O=c1[nH]c(=O)[nH]c2c1CN(CC2)Cc1ccccc1
InChI:
InChI=1S/C14H15N3O2/c18-13-11-9-17(8-10-4-2-1-3-5-10)7-6-12(11)15-14(19)16-13/h1-5H,6-9H2,(H2,15,16,18,19)
InChIKey:
CTFWHSOMLHCMRJ-UHFFFAOYSA-N

Cite this record

CBID:64716 http://www.chembase.cn/molecule-64716.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-benzyl-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-2,4-dione
IUPAC Traditional name
6-benzyl-1H,3H,5H,7H,8H-pyrido[4,3-d]pyrimidine-2,4-dione
Synonyms
6-Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione
CAS Number
135481-57-1
MDL Number
MFCD06657750
PubChem SID
162030455
PubChem CID
352341

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 352341 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.940676  H Acceptors
H Donor LogD (pH = 5.5) -1.829557 
LogD (pH = 7.4) -0.1065959  Log P 0.42640755 
Molar Refractivity 72.4074 cm3 Polarizability 27.307014 Å3
Polar Surface Area 61.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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