5-chloro-7-(iodomethyl)-3-methylpyrido[4,3-d]pyrimidin-4-one

C9H7ClIN3O — CID 89391186

IUPAC5-chloro-7-(iodomethyl)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(CI)nc(Cl)c2c1=O
InChIInChI=1S/C9H7ClIN3O/c1-14-4-12-6-2-5(3-11)13-8(10)7(6)9(14)15/h2,4H,3H2,1H3
InChIKeyYZVCWPPECVLFSV-UHFFFAOYSA-N
MW335.53 g/mol
LogP1.92
Rot. Bonds1

About 5-chloro-7-(iodomethyl)-3-methylpyrido[4,3-d]pyrimidin-4-one

5-chloro-7-(iodomethyl)-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 89391186) has the molecular formula C9H7ClIN3O and a molecular weight of 335.53 g/mol. Its IUPAC name is 5-chloro-7-(iodomethyl)-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-7-(iodomethyl)-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID89391186
Molecular FormulaC9H7ClIN3O
Molecular Weight335.53 g/mol
Exact Mass334.93
IUPAC Name5-chloro-7-(iodomethyl)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(CI)nc(Cl)c2c1=O
InChIInChI=1S/C9H7ClIN3O/c1-14-4-12-6-2-5(3-11)13-8(10)7(6)9(14)15/h2,4H,3H2,1H3
InChIKeyYZVCWPPECVLFSV-UHFFFAOYSA-N
XLogP1.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(iodomethyl)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-chloro-7-(iodomethyl)-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 89391186) is 5-chloro-7-(iodomethyl)-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-chloro-7-(iodomethyl)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-chloro-7-(iodomethyl)-3-methylpyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(CI)nc(Cl)c2c1=O.
What is the InChIKey of 5-chloro-7-(iodomethyl)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YZVCWPPECVLFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClIN3O/c1-14-4-12-6-2-5(3-11)13-8(10)7(6)9(14)15/h2,4H,3H2,1H3.
What are the key properties of 5-chloro-7-(iodomethyl)-3-methylpyrido[4,3-d]pyrimidin-4-one?
5-chloro-7-(iodomethyl)-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 335.53 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(iodomethyl)-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 89391186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).