9-bromo-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile

C10H10BrN3O — CID 13309225

IUPAC9-bromo-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile
SMILESCC1CCC(Br)c2ncc(C#N)c(=O)n21
InChIInChI=1S/C10H10BrN3O/c1-6-2-3-8(11)9-13-5-7(4-12)10(15)14(6)9/h5-6,8H,2-3H2,1H3
InChIKeyCKTGMUMUGQSTSX-UHFFFAOYSA-N
MW268.11 g/mol
LogP1.91
Rot. Bonds

About 9-bromo-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile

9-bromo-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile (PubChem CID 13309225) has the molecular formula C10H10BrN3O and a molecular weight of 268.11 g/mol. Its IUPAC name is 9-bromo-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name9-bromo-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile
PubChem CID13309225
Molecular FormulaC10H10BrN3O
Molecular Weight268.11 g/mol
Exact Mass267.00
IUPAC Name9-bromo-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile
SMILESCC1CCC(Br)c2ncc(C#N)c(=O)n21
InChIInChI=1S/C10H10BrN3O/c1-6-2-3-8(11)9-13-5-7(4-12)10(15)14(6)9/h5-6,8H,2-3H2,1H3
InChIKeyCKTGMUMUGQSTSX-UHFFFAOYSA-N
XLogP1.91
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile?
The IUPAC name of 9-bromo-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile (CID 13309225) is 9-bromo-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 9-bromo-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 9-bromo-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile is CC1CCC(Br)c2ncc(C#N)c(=O)n21.
What is the InChIKey of 9-bromo-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile?
The InChIKey is CKTGMUMUGQSTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O/c1-6-2-3-8(11)9-13-5-7(4-12)10(15)14(6)9/h5-6,8H,2-3H2,1H3.
What are the key properties of 9-bromo-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile?
9-bromo-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile has a molecular weight of 268.11 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 13309225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).