5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one

C8H5BrClN3O — CID 155463570

IUPAC5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(Cl)ncc(Br)c2c(=O)[nH]1
InChIInChI=1S/C8H5BrClN3O/c1-3-12-6-5(8(14)13-3)4(9)2-11-7(6)10/h2H,1H3,(H,12,13,14)
InChIKeyPQYWBLNHBBFVEP-UHFFFAOYSA-N
MW274.50 g/mol
LogP2.04
Rot. Bonds

About 5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one

5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155463570) has the molecular formula C8H5BrClN3O and a molecular weight of 274.50 g/mol. Its IUPAC name is 5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID155463570
Molecular FormulaC8H5BrClN3O
Molecular Weight274.50 g/mol
Exact Mass272.93
IUPAC Name5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(Cl)ncc(Br)c2c(=O)[nH]1
InChIInChI=1S/C8H5BrClN3O/c1-3-12-6-5(8(14)13-3)4(9)2-11-7(6)10/h2H,1H3,(H,12,13,14)
InChIKeyPQYWBLNHBBFVEP-UHFFFAOYSA-N
XLogP2.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.50
LogP ≤ 52.04
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-bromo-6-chloro-2-methyl-3H-quinazolin-4-one
CID 136799212
6-bromo-2-methyl-3H-pteridin-4-one
CID 136981391
4,5-dichloro-2-methyl-1H-pyrimidin-6-one
CID 135621449
4-chloro-2,5-dimethyl-1H-pyrimidin-6-one
CID 135538365
6-bromo-2,8-dimethyl-3H-quinazolin-4-one
CID 137009991
8-bromo-2,7-dimethyl-3H-quinazolin-4-one
CID 135894574
8-chloro-5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137276596
7-methyl-1,6-dihydropyrimido[4,5-d]pyrimidine-2,5-dione
CID 163365412
2,7-dimethyl-3H-pteridin-4-one
CID 135822589
5-bromo-4-chloro-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrimidine
CID 164661947
5-bromo-2-chloro-8-hydroxy-3H-quinazolin-4-one
CID 174974160
2,7-dimethyl-3H-pyrido[3,2-d]pyrimidin-4-one
CID 149062893

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one (CID 155463570) is 5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one is Cc1nc2c(Cl)ncc(Br)c2c(=O)[nH]1.
What is the InChIKey of 5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PQYWBLNHBBFVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN3O/c1-3-12-6-5(8(14)13-3)4(9)2-11-7(6)10/h2H,1H3,(H,12,13,14).
What are the key properties of 5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one?
5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 274.50 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-chloro-2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155463570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).