2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one

C14H14BrClN2O — CID 137010452

IUPAC2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1cc(=O)[nH]c(-c2ccc(Br)cc2Cl)n1
InChIInChI=1S/C14H14BrClN2O/c1-14(2,3)11-7-12(19)18-13(17-11)9-5-4-8(15)6-10(9)16/h4-7H,1-3H3,(H,17,18,19)
InChIKeyGISFQENZBWECJY-UHFFFAOYSA-N
MW341.64 g/mol
LogP4.15
Rot. Bonds1

About 2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one

2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one (PubChem CID 137010452) has the molecular formula C14H14BrClN2O and a molecular weight of 341.64 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one
PubChem CID137010452
Molecular FormulaC14H14BrClN2O
Molecular Weight341.64 g/mol
Exact Mass340.00
IUPAC Name2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1cc(=O)[nH]c(-c2ccc(Br)cc2Cl)n1
InChIInChI=1S/C14H14BrClN2O/c1-14(2,3)11-7-12(19)18-13(17-11)9-5-4-8(15)6-10(9)16/h4-7H,1-3H3,(H,17,18,19)
InChIKeyGISFQENZBWECJY-UHFFFAOYSA-N
XLogP4.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.64
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-chlorophenyl)-4-cyclopentyl-1H-pyrimidin-6-one
CID 137010481
2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one
CID 136701857
4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one
CID 136727282
6-(4-bromo-2-chlorophenyl)-1H-pyrimidine-2,4-dione
CID 82781408
2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 137010479
3-(4-bromo-2-chlorophenyl)-1H-pyridazin-6-one
CID 82779693
2-(4-bromo-2-chlorophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
CID 156786901
2-(4-bromo-2-chlorophenyl)-1H-benzimidazol-4-amine
CID 63695445
4-tert-butyl-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 135973612
2-(5-bromo-2-chlorophenyl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 136781996
5,6-dichloro-2-(2,4-dibromophenyl)-1H-benzimidazole
CID 107939532
4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline
CID 91686539

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one (CID 137010452) is 2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one is CC(C)(C)c1cc(=O)[nH]c(-c2ccc(Br)cc2Cl)n1.
What is the InChIKey of 2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one?
The InChIKey is GISFQENZBWECJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O/c1-14(2,3)11-7-12(19)18-13(17-11)9-5-4-8(15)6-10(9)16/h4-7H,1-3H3,(H,17,18,19).
What are the key properties of 2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one?
2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one has a molecular weight of 341.64 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137010452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).