5-bromo-2-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one

C13H14BrN3O2 — CID 136831512

IUPAC5-bromo-2-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCOc1cccc(-c2nc(C(C)C)c(Br)c(=O)[nH]2)n1
InChIInChI=1S/C13H14BrN3O2/c1-7(2)11-10(14)13(18)17-12(16-11)8-5-4-6-9(15-8)19-3/h4-7H,1-3H3,(H,16,17,18)
InChIKeyXCWMDKZAKLHJEZ-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.73
Rot. Bonds3

About 5-bromo-2-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one

5-bromo-2-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136831512) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 5-bromo-2-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136831512
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name5-bromo-2-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCOc1cccc(-c2nc(C(C)C)c(Br)c(=O)[nH]2)n1
InChIInChI=1S/C13H14BrN3O2/c1-7(2)11-10(14)13(18)17-12(16-11)8-5-4-6-9(15-8)19-3/h4-7H,1-3H3,(H,16,17,18)
InChIKeyXCWMDKZAKLHJEZ-UHFFFAOYSA-N
XLogP2.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-5-iodo-2-(6-methoxy-2-pyridinyl)-1H-pyrimidin-6-one
CID 136831511
5-iodo-2-(6-methoxy-2-pyridinyl)-1H-pyrimidin-6-one
CID 103347871
5-bromo-2-(4-fluoro-3-methoxyphenyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136889677
5-bromo-2-(3-bromo-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136999475
4-hydroxy-2-(6-methoxy-2-pyridinyl)-1H-pyrimidin-6-one
CID 103347853
5-bromo-4-tert-butyl-2-(6-methoxypyridazin-3-yl)-1H-pyrimidin-6-one
CID 136790337
N-(1-cyclohexylethyl)-5-hydroxy-2-(6-methoxy-2-pyridinyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137297015
5-iodo-2-(6-methoxy-2-pyridinyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 103348431
2-(6-methoxy-2-pyridinyl)-1H-benzimidazole-4-carboxylic acid
CID 66984886
3-bromo-6-methoxy-2-propan-2-ylpyridine
CID 70868100
2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one
CID 167908841
5-bromo-4-(1-bromopropyl)-2-phenyl-1H-pyrimidin-6-one
CID 136704232

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one (CID 136831512) is 5-bromo-2-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one is COc1cccc(-c2nc(C(C)C)c(Br)c(=O)[nH]2)n1.
What is the InChIKey of 5-bromo-2-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is XCWMDKZAKLHJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-7(2)11-10(14)13(18)17-12(16-11)8-5-4-6-9(15-8)19-3/h4-7H,1-3H3,(H,16,17,18).
What are the key properties of 5-bromo-2-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one?
5-bromo-2-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 324.18 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136831512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).