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

C15H17BrN2O — CID 136701857

IUPAC2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one
SMILESCc1ccc(-c2nc(C(C)(C)C)cc(=O)[nH]2)cc1Br
InChIInChI=1S/C15H17BrN2O/c1-9-5-6-10(7-11(9)16)14-17-12(15(2,3)4)8-13(19)18-14/h5-8H,1-4H3,(H,17,18,19)
InChIKeyHBMLPVUTEKEFFY-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.81
Rot. Bonds1

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

2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one (PubChem CID 136701857) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one
PubChem CID136701857
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one
SMILESCc1ccc(-c2nc(C(C)(C)C)cc(=O)[nH]2)cc1Br
InChIInChI=1S/C15H17BrN2O/c1-9-5-6-10(7-11(9)16)14-17-12(15(2,3)4)8-13(19)18-14/h5-8H,1-4H3,(H,17,18,19)
InChIKeyHBMLPVUTEKEFFY-UHFFFAOYSA-N
XLogP3.81
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one
CID 136701853
2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one
CID 136701864
2-(3-bromo-4-methylphenyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136701879
2-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione
CID 107916133
4-tert-butyl-2-(3,5-dibromo-2-pyridinyl)-1H-pyrimidin-6-one
CID 136727282
2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one
CID 137010452
2-(3-bromo-4-methylphenyl)-6-tert-butyl-N-methylpyrimidin-4-amine
CID 105410378
2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one
CID 136701869
4-amino-2-(3-bromo-4-methylphenyl)-5-propyl-1H-pyrimidin-6-one
CID 136888703
5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one
CID 136782071
2-(3-bromo-4-methylphenyl)-5-hydroxy-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 137314858
8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione
CID 115877858

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one (CID 136701857) is 2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one is Cc1ccc(-c2nc(C(C)(C)C)cc(=O)[nH]2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one?
The InChIKey is HBMLPVUTEKEFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-9-5-6-10(7-11(9)16)14-17-12(15(2,3)4)8-13(19)18-14/h5-8H,1-4H3,(H,17,18,19).
What are the key properties of 2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one?
2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one has a molecular weight of 321.22 g/mol, XLogP of 3.81, 1 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-tert-butyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136701857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).