2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one

C14H13BrN2O — CID 136701864

IUPAC2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one
SMILESCc1ccc(-c2nc(C3CC3)cc(=O)[nH]2)cc1Br
InChIInChI=1S/C14H13BrN2O/c1-8-2-3-10(6-11(8)15)14-16-12(9-4-5-9)7-13(18)17-14/h2-3,6-7,9H,4-5H2,1H3,(H,16,17,18)
InChIKeyVLHQJBFVIQEAQK-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.39
Rot. Bonds2

About 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one

2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one (PubChem CID 136701864) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one
PubChem CID136701864
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one
SMILESCc1ccc(-c2nc(C3CC3)cc(=O)[nH]2)cc1Br
InChIInChI=1S/C14H13BrN2O/c1-8-2-3-10(6-11(8)15)14-16-12(9-4-5-9)7-13(18)17-14/h2-3,6-7,9H,4-5H2,1H3,(H,16,17,18)
InChIKeyVLHQJBFVIQEAQK-UHFFFAOYSA-N
XLogP3.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one (CID 136701864) is 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one is Cc1ccc(-c2nc(C3CC3)cc(=O)[nH]2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one?
The InChIKey is VLHQJBFVIQEAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c1-8-2-3-10(6-11(8)15)14-16-12(9-4-5-9)7-13(18)17-14/h2-3,6-7,9H,4-5H2,1H3,(H,16,17,18).
What are the key properties of 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one?
2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one has a molecular weight of 305.18 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136701864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).