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

C7H4ClN3O — CID 76845596

IUPAC6-chloro-6H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=C1N=CN=C2C=NC(Cl)C=C12
InChIInChI=1S/C7H4ClN3O/c8-6-1-4-5(2-9-6)10-3-11-7(4)12/h1-3,6H
InChIKeyXRKMBMZYSSTKRH-UHFFFAOYSA-N
MW181.58 g/mol
LogP0.57
Rot. Bonds

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

6-chloro-6H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 76845596) has the molecular formula C7H4ClN3O and a molecular weight of 181.58 g/mol. Its IUPAC name is 6-chloro-6H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-6H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID76845596
Molecular FormulaC7H4ClN3O
Molecular Weight181.58 g/mol
Exact Mass181.00
IUPAC Name6-chloro-6H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=C1N=CN=C2C=NC(Cl)C=C12
InChIInChI=1S/C7H4ClN3O/c8-6-1-4-5(2-9-6)10-3-11-7(4)12/h1-3,6H
InChIKeyXRKMBMZYSSTKRH-UHFFFAOYSA-N
XLogP0.57
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.58
LogP ≤ 50.57
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

6-fluoro-6H-pyrido[3,4-d]pyrimidin-4-one
CID 71303963
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
6-chloro-6H-pyrido[3,2-d]pyrimidin-4-one
CID 72207382
2,6-dichloro-6H-quinazolin-4-one
CID 72728722
6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one
CID 146674854
4-chloro-4H-pyrido[3,2-d]pyrimidin-6-one
CID 156589236
8-chloro-6H-quinazolin-4-one
CID 156599126

Frequently Asked Questions

What is the IUPAC name of 6-chloro-6H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-6H-pyrido[3,4-d]pyrimidin-4-one (CID 76845596) is 6-chloro-6H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-6H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-6H-pyrido[3,4-d]pyrimidin-4-one is O=C1N=CN=C2C=NC(Cl)C=C12.
What is the InChIKey of 6-chloro-6H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XRKMBMZYSSTKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O/c8-6-1-4-5(2-9-6)10-3-11-7(4)12/h1-3,6H.
What are the key properties of 6-chloro-6H-pyrido[3,4-d]pyrimidin-4-one?
6-chloro-6H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 181.58 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 76845596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).