8-chloro-5-methoxy-2-pyridin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one

C13H9ClN4O2 — CID 167233214

IUPAC8-chloro-5-methoxy-2-pyridin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cnc(Cl)c2nc(-c3ccncc3)[nH]c(=O)c12
InChIInChI=1S/C13H9ClN4O2/c1-20-8-6-16-11(14)10-9(8)13(19)18-12(17-10)7-2-4-15-5-3-7/h2-6H,1H3,(H,17,18,19)
InChIKeyIEDIWGFKOOMXJA-UHFFFAOYSA-N
MW288.69 g/mol
LogP2.04
Rot. Bonds2

About 8-chloro-5-methoxy-2-pyridin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one

8-chloro-5-methoxy-2-pyridin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 167233214) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 8-chloro-5-methoxy-2-pyridin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-5-methoxy-2-pyridin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID167233214
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name8-chloro-5-methoxy-2-pyridin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cnc(Cl)c2nc(-c3ccncc3)[nH]c(=O)c12
InChIInChI=1S/C13H9ClN4O2/c1-20-8-6-16-11(14)10-9(8)13(19)18-12(17-10)7-2-4-15-5-3-7/h2-6H,1H3,(H,17,18,19)
InChIKeyIEDIWGFKOOMXJA-UHFFFAOYSA-N
XLogP2.04
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-5-methoxy-2-pyridin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-5-methoxy-2-pyridin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one (CID 167233214) is 8-chloro-5-methoxy-2-pyridin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-5-methoxy-2-pyridin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-5-methoxy-2-pyridin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one is COc1cnc(Cl)c2nc(-c3ccncc3)[nH]c(=O)c12.
What is the InChIKey of 8-chloro-5-methoxy-2-pyridin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is IEDIWGFKOOMXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c1-20-8-6-16-11(14)10-9(8)13(19)18-12(17-10)7-2-4-15-5-3-7/h2-6H,1H3,(H,17,18,19).
What are the key properties of 8-chloro-5-methoxy-2-pyridin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one?
8-chloro-5-methoxy-2-pyridin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 288.69 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methoxy-2-pyridin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 167233214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).