8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one

C8H6ClN3O — CID 137276596

IUPAC8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cnc(Cl)c2nc[nH]c(=O)c12
InChIInChI=1S/C8H6ClN3O/c1-4-2-10-7(9)6-5(4)8(13)12-3-11-6/h2-3H,1H3,(H,11,12,13)
InChIKeyNBYNHGZLZUVCQG-UHFFFAOYSA-N
MW195.61 g/mol
LogP1.28
Rot. Bonds

About 8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one

8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137276596) has the molecular formula C8H6ClN3O and a molecular weight of 195.61 g/mol. Its IUPAC name is 8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137276596
Molecular FormulaC8H6ClN3O
Molecular Weight195.61 g/mol
Exact Mass195.02
IUPAC Name8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cnc(Cl)c2nc[nH]c(=O)c12
InChIInChI=1S/C8H6ClN3O/c1-4-2-10-7(9)6-5(4)8(13)12-3-11-6/h2-3H,1H3,(H,11,12,13)
InChIKeyNBYNHGZLZUVCQG-UHFFFAOYSA-N
XLogP1.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 51.28
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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Related Compounds

8-chloro-5-methyl-3H-quinazolin-4-one
CID 136862978
5-chloro-8-methyl-3H-quinazolin-4-one
CID 136922473
3-chloro-5H-[1,2]thiazolo[5,4-d]pyrimidin-4-one
CID 135459391
5-chloro-6-methyl-3H-quinazolin-4-one
CID 137274264
8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one
CID 139494905
5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135741818
4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137131854
7-chloro-6-methyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 137292826
6,7,8-trimethyl-3H-quinazolin-4-one
CID 137284029
5-methyl-3H-furo[2,3-d]pyrimidin-4-one
CID 53213978
5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135408240
5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one
CID 155463570

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137276596) is 8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one is Cc1cnc(Cl)c2nc[nH]c(=O)c12.
What is the InChIKey of 8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NBYNHGZLZUVCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O/c1-4-2-10-7(9)6-5(4)8(13)12-3-11-6/h2-3H,1H3,(H,11,12,13).
What are the key properties of 8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one?
8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 195.61 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137276596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).