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

C7H4ClN3O — CID 135741643

IUPAC8-chloro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(Cl)nccc12
InChIInChI=1S/C7H4ClN3O/c8-6-5-4(1-2-9-6)7(12)11-3-10-5/h1-3H,(H,10,11,12)
InChIKeyBUERZTTWXDSSIY-UHFFFAOYSA-N
MW181.58 g/mol
LogP0.97
Rot. Bonds

About 8-chloro-3H-pyrido[3,4-d]pyrimidin-4-one

8-chloro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 135741643) has the molecular formula C7H4ClN3O and a molecular weight of 181.58 g/mol. Its IUPAC name is 8-chloro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID135741643
Molecular FormulaC7H4ClN3O
Molecular Weight181.58 g/mol
Exact Mass181.00
IUPAC Name8-chloro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(Cl)nccc12
InChIInChI=1S/C7H4ClN3O/c8-6-5-4(1-2-9-6)7(12)11-3-10-5/h1-3H,(H,10,11,12)
InChIKeyBUERZTTWXDSSIY-UHFFFAOYSA-N
XLogP0.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.58
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 135741643) is 8-chloro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]cnc2c(Cl)nccc12.
What is the InChIKey of 8-chloro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BUERZTTWXDSSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O/c8-6-5-4(1-2-9-6)7(12)11-3-10-5/h1-3H,(H,10,11,12).
What are the key properties of 8-chloro-3H-pyrido[3,4-d]pyrimidin-4-one?
8-chloro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 181.58 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135741643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).