6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one

C8H6BrN3O — CID 178189811

IUPAC6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC1=NC(=O)C2=CC(Br)N=CC2=N1
InChIInChI=1S/C8H6BrN3O/c1-4-11-6-3-10-7(9)2-5(6)8(13)12-4/h2-3,7H,1H3
InChIKeyPTPBCQAZXWOKGS-UHFFFAOYSA-N
MW240.06 g/mol
LogP1.12
Rot. Bonds

About 6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one

6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 178189811) has the molecular formula C8H6BrN3O and a molecular weight of 240.06 g/mol. Its IUPAC name is 6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID178189811
Molecular FormulaC8H6BrN3O
Molecular Weight240.06 g/mol
Exact Mass238.97
IUPAC Name6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC1=NC(=O)C2=CC(Br)N=CC2=N1
InChIInChI=1S/C8H6BrN3O/c1-4-11-6-3-10-7(9)2-5(6)8(13)12-4/h2-3,7H,1H3
InChIKeyPTPBCQAZXWOKGS-UHFFFAOYSA-N
XLogP1.12
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-6H-pyrido[3,4-d]pyrimidin-4-one
CID 71303963
7-bromo-6H-quinazolin-4-one
CID 91025472
8H-pyrido[3,4-d]pyrimidin-4-one
CID 150075196
6-bromo-6H-quinazolin-4-one
CID 71303925
6-bromo-2-methyl-6H-quinazolin-4-one
CID 76844829
6-(bromomethyl)-2-methyl-6H-quinazolin-4-one
CID 76844834
6-chloro-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one
CID 146674854

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one (CID 178189811) is 6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one is CC1=NC(=O)C2=CC(Br)N=CC2=N1.
What is the InChIKey of 6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PTPBCQAZXWOKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O/c1-4-11-6-3-10-7(9)2-5(6)8(13)12-4/h2-3,7H,1H3.
What are the key properties of 6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one?
6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 240.06 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-6H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 178189811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).