2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide

C13H12BrN3O — CID 114111115

IUPAC2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide
SMILESCc1cccc(C(=O)NCc2ccncn2)c1Br
InChIInChI=1S/C13H12BrN3O/c1-9-3-2-4-11(12(9)14)13(18)16-7-10-5-6-15-8-17-10/h2-6,8H,7H2,1H3,(H,16,18)
InChIKeyNWRMZLXWHIOXBG-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.48
Rot. Bonds3

About 2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide

2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide (PubChem CID 114111115) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide
PubChem CID114111115
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide
SMILESCc1cccc(C(=O)NCc2ccncn2)c1Br
InChIInChI=1S/C13H12BrN3O/c1-9-3-2-4-11(12(9)14)13(18)16-7-10-5-6-15-8-17-10/h2-6,8H,7H2,1H3,(H,16,18)
InChIKeyNWRMZLXWHIOXBG-UHFFFAOYSA-N
XLogP2.48
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 113338677
2-bromo-3-methyl-N-[(4-methyl-3-pyridinyl)methyl]benzamide
CID 107982625
2-bromo-3-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 113338730
2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103854320
2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide
CID 114111114
2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide
CID 114111113
2-bromo-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzamide
CID 113339241
2-bromo-3-methyl-N-pyridin-4-ylbenzamide
CID 103852962
2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide
CID 107984081
2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide
CID 114111164
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070
2-bromo-3-methyl-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 103854330

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide?
The IUPAC name of 2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide (CID 114111115) is 2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide.
What is the SMILES notation for 2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide?
The canonical SMILES for 2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide is Cc1cccc(C(=O)NCc2ccncn2)c1Br.
What is the InChIKey of 2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide?
The InChIKey is NWRMZLXWHIOXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-9-3-2-4-11(12(9)14)13(18)16-7-10-5-6-15-8-17-10/h2-6,8H,7H2,1H3,(H,16,18).
What are the key properties of 2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide?
2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide has a molecular weight of 306.16 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide is sourced from PubChem (CID 114111115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).