6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one

C8H6ClN3O — CID 146674854

IUPAC6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC1=NC(=O)C2=CC(Cl)N=CC2=N1
InChIInChI=1S/C8H6ClN3O/c1-4-11-6-3-10-7(9)2-5(6)8(13)12-4/h2-3,7H,1H3
InChIKeyCCNNDJSXSQNFRM-UHFFFAOYSA-N
MW195.61 g/mol
LogP0.96
Rot. Bonds

About 6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one

6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 146674854) has the molecular formula C8H6ClN3O and a molecular weight of 195.61 g/mol. Its IUPAC name is 6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID146674854
Molecular FormulaC8H6ClN3O
Molecular Weight195.61 g/mol
Exact Mass195.02
IUPAC Name6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC1=NC(=O)C2=CC(Cl)N=CC2=N1
InChIInChI=1S/C8H6ClN3O/c1-4-11-6-3-10-7(9)2-5(6)8(13)12-4/h2-3,7H,1H3
InChIKeyCCNNDJSXSQNFRM-UHFFFAOYSA-N
XLogP0.96
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

7-chloro-6H-quinazolin-4-one
CID 91371041
8H-pyrido[3,4-d]pyrimidin-4-one
CID 150075196
6-chloro-6H-quinazolin-4-one
CID 71303944
2,6-dichloro-6H-quinazolin-4-one
CID 72728722
6-chloro-2-methyl-6H-quinazolin-4-one
CID 76844836
6-chloro-6H-pyrido[3,4-d]pyrimidin-4-one
CID 76845596
4(3H)-Quinazolinone, 6-chloro-2-ethyl-
CID 85440027
6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one
CID 178189811

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one (CID 146674854) is 6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one is CC1=NC(=O)C2=CC(Cl)N=CC2=N1.
What is the InChIKey of 6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CCNNDJSXSQNFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O/c1-4-11-6-3-10-7(9)2-5(6)8(13)12-4/h2-3,7H,1H3.
What are the key properties of 6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one?
6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 195.61 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 146674854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).