8-bromo-6-chloro-3-methyl-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one

C9H4BrClF3N3O — CID 172612121

IUPAC8-bromo-6-chloro-3-methyl-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
SMILESCn1c(C(F)(F)F)nc2c(Br)nc(Cl)cc2c1=O
InChIInChI=1S/C9H4BrClF3N3O/c1-17-7(18)3-2-4(11)15-6(10)5(3)16-8(17)9(12,13)14/h2H,1H3
InChIKeySKWTXIUDDJAWCZ-UHFFFAOYSA-N
MW342.50 g/mol
LogP2.76
Rot. Bonds

About 8-bromo-6-chloro-3-methyl-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one

8-bromo-6-chloro-3-methyl-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one (PubChem CID 172612121) has the molecular formula C9H4BrClF3N3O and a molecular weight of 342.50 g/mol. Its IUPAC name is 8-bromo-6-chloro-3-methyl-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-bromo-6-chloro-3-methyl-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
PubChem CID172612121
Molecular FormulaC9H4BrClF3N3O
Molecular Weight342.50 g/mol
Exact Mass340.92
IUPAC Name8-bromo-6-chloro-3-methyl-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
SMILESCn1c(C(F)(F)F)nc2c(Br)nc(Cl)cc2c1=O
InChIInChI=1S/C9H4BrClF3N3O/c1-17-7(18)3-2-4(11)15-6(10)5(3)16-8(17)9(12,13)14/h2H,1H3
InChIKeySKWTXIUDDJAWCZ-UHFFFAOYSA-N
XLogP2.76
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-6-chloro-3-methyl-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-bromo-6-chloro-3-methyl-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one (CID 172612121) is 8-bromo-6-chloro-3-methyl-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-bromo-6-chloro-3-methyl-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-bromo-6-chloro-3-methyl-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one is Cn1c(C(F)(F)F)nc2c(Br)nc(Cl)cc2c1=O.
What is the InChIKey of 8-bromo-6-chloro-3-methyl-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SKWTXIUDDJAWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClF3N3O/c1-17-7(18)3-2-4(11)15-6(10)5(3)16-8(17)9(12,13)14/h2H,1H3.
What are the key properties of 8-bromo-6-chloro-3-methyl-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one?
8-bromo-6-chloro-3-methyl-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 342.50 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-chloro-3-methyl-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 172612121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).