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

C7H4ClN3O — CID 156589236

IUPAC4-chloro-4H-pyrido[3,2-d]pyrimidin-6-one
SMILESO=C1C=CC2=NC=NC(Cl)C2=N1
InChIInChI=1S/C7H4ClN3O/c8-7-6-4(9-3-10-7)1-2-5(12)11-6/h1-3,7H
InChIKeyPSTBWHZBUBYYAK-UHFFFAOYSA-N
MW181.58 g/mol
LogP0.57
Rot. Bonds

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

4-chloro-4H-pyrido[3,2-d]pyrimidin-6-one (PubChem CID 156589236) has the molecular formula C7H4ClN3O and a molecular weight of 181.58 g/mol. Its IUPAC name is 4-chloro-4H-pyrido[3,2-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-chloro-4H-pyrido[3,2-d]pyrimidin-6-one
PubChem CID156589236
Molecular FormulaC7H4ClN3O
Molecular Weight181.58 g/mol
Exact Mass181.00
IUPAC Name4-chloro-4H-pyrido[3,2-d]pyrimidin-6-one
SMILESO=C1C=CC2=NC=NC(Cl)C2=N1
InChIInChI=1S/C7H4ClN3O/c8-7-6-4(9-3-10-7)1-2-5(12)11-6/h1-3,7H
InChIKeyPSTBWHZBUBYYAK-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-chloro-6H-quinazolin-4-one
CID 71303944
6-chloro-6H-pyrido[3,2-d]pyrimidin-4-one
CID 72207382
6-chloro-6H-pyrido[3,4-d]pyrimidin-4-one
CID 76845596

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4H-pyrido[3,2-d]pyrimidin-6-one?
The IUPAC name of 4-chloro-4H-pyrido[3,2-d]pyrimidin-6-one (CID 156589236) is 4-chloro-4H-pyrido[3,2-d]pyrimidin-6-one.
What is the SMILES notation for 4-chloro-4H-pyrido[3,2-d]pyrimidin-6-one?
The canonical SMILES for 4-chloro-4H-pyrido[3,2-d]pyrimidin-6-one is O=C1C=CC2=NC=NC(Cl)C2=N1.
What is the InChIKey of 4-chloro-4H-pyrido[3,2-d]pyrimidin-6-one?
The InChIKey is PSTBWHZBUBYYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O/c8-7-6-4(9-3-10-7)1-2-5(12)11-6/h1-3,7H.
What are the key properties of 4-chloro-4H-pyrido[3,2-d]pyrimidin-6-one?
4-chloro-4H-pyrido[3,2-d]pyrimidin-6-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 4-chloro-4H-pyrido[3,2-d]pyrimidin-6-one is sourced from PubChem (CID 156589236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).