(4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone

C12H9BrN2O — CID 114965823

IUPAC(4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone
SMILESCc1cc(C(=O)c2cncnc2)ccc1Br
InChIInChI=1S/C12H9BrN2O/c1-8-4-9(2-3-11(8)13)12(16)10-5-14-7-15-6-10/h2-7H,1H3
InChIKeySXUJGYSKLFHMFC-UHFFFAOYSA-N
MW277.12 g/mol
LogP2.78
Rot. Bonds2

About (4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone

(4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone (PubChem CID 114965823) has the molecular formula C12H9BrN2O and a molecular weight of 277.12 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone
PubChem CID114965823
Molecular FormulaC12H9BrN2O
Molecular Weight277.12 g/mol
Exact Mass275.99
IUPAC Name(4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone
SMILESCc1cc(C(=O)c2cncnc2)ccc1Br
InChIInChI=1S/C12H9BrN2O/c1-8-4-9(2-3-11(8)13)12(16)10-5-14-7-15-6-10/h2-7H,1H3
InChIKeySXUJGYSKLFHMFC-UHFFFAOYSA-N
XLogP2.78
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-3-fluorophenyl)-pyrimidin-5-ylmethanone
CID 114965929
(4-bromo-3-methylphenyl)-thiophen-3-ylmethanone
CID 54181857
pyrimidin-5-yl-(2,4,5-trimethylphenyl)methanone
CID 102923150
(4-bromo-3-methylphenyl)-(2,4-dimethylphenyl)methanone
CID 113396668
(4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone
CID 114971892
(4-bromo-3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 114970207
(3-bromo-2,6-difluorophenyl)-(4-bromo-3-methylphenyl)methanone
CID 106944351
2-(4-bromo-3-methylbenzoyl)benzoic acid
CID 123816011
(2-aminophenyl)-(4-bromo-3-methylphenyl)methanone
CID 82073342
(4-bromo-3-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methanone
CID 102826520
(4-bromo-3-methylphenyl)-(4-chloro-2,5-dimethylphenyl)methanone
CID 113396681
(4-bromo-3-methylphenyl)-(2-methylthiophen-3-yl)methanone
CID 102840024

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone?
The IUPAC name of (4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone (CID 114965823) is (4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone.
What is the SMILES notation for (4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone?
The canonical SMILES for (4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone is Cc1cc(C(=O)c2cncnc2)ccc1Br.
What is the InChIKey of (4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone?
The InChIKey is SXUJGYSKLFHMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O/c1-8-4-9(2-3-11(8)13)12(16)10-5-14-7-15-6-10/h2-7H,1H3.
What are the key properties of (4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone?
(4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone has a molecular weight of 277.12 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone is sourced from PubChem (CID 114965823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).