2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile

C16H12N4O — CID 155463734

IUPAC2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile
SMILESCc1nc2c(C)nc(-c3ccccc3)c(C#N)c2c(=O)[nH]1
InChIInChI=1S/C16H12N4O/c1-9-14-13(16(21)20-10(2)19-14)12(8-17)15(18-9)11-6-4-3-5-7-11/h3-7H,1-2H3,(H,19,20,21)
InChIKeyBTTANLMWVJTLKU-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.47
Rot. Bonds1

About 2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile

2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile (PubChem CID 155463734) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile
PubChem CID155463734
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile
SMILESCc1nc2c(C)nc(-c3ccccc3)c(C#N)c2c(=O)[nH]1
InChIInChI=1S/C16H12N4O/c1-9-14-13(16(21)20-10(2)19-14)12(8-17)15(18-9)11-6-4-3-5-7-11/h3-7H,1-2H3,(H,19,20,21)
InChIKeyBTTANLMWVJTLKU-UHFFFAOYSA-N
XLogP2.47
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile (CID 155463734) is 2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile is Cc1nc2c(C)nc(-c3ccccc3)c(C#N)c2c(=O)[nH]1.
What is the InChIKey of 2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile?
The InChIKey is BTTANLMWVJTLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-9-14-13(16(21)20-10(2)19-14)12(8-17)15(18-9)11-6-4-3-5-7-11/h3-7H,1-2H3,(H,19,20,21).
What are the key properties of 2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile?
2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155463734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).