4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide

C13H11BrClN3O — CID 80972967

IUPAC4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
SMILESCc1nccc(CNC(=O)c2ccc(Br)c(Cl)c2)n1
InChIInChI=1S/C13H11BrClN3O/c1-8-16-5-4-10(18-8)7-17-13(19)9-2-3-11(14)12(15)6-9/h2-6H,7H2,1H3,(H,17,19)
InChIKeyLFPBTYZONXDHDL-UHFFFAOYSA-N
MW340.61 g/mol
LogP3.13
Rot. Bonds3

About 4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide

4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide (PubChem CID 80972967) has the molecular formula C13H11BrClN3O and a molecular weight of 340.61 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
PubChem CID80972967
Molecular FormulaC13H11BrClN3O
Molecular Weight340.61 g/mol
Exact Mass338.98
IUPAC Name4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
SMILESCc1nccc(CNC(=O)c2ccc(Br)c(Cl)c2)n1
InChIInChI=1S/C13H11BrClN3O/c1-8-16-5-4-10(18-8)7-17-13(19)9-2-3-11(14)12(15)6-9/h2-6H,7H2,1H3,(H,17,19)
InChIKeyLFPBTYZONXDHDL-UHFFFAOYSA-N
XLogP3.13
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.61
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 79467462
4-amino-3,5-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 82832714
2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-4-carboxamide
CID 103752547
5,6-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3-carboxamide
CID 47298865
2,6-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-4-carboxamide
CID 61053110
4-bromo-3-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 80994028
3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 61138905
N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998603
4-bromo-3-chloro-N-(pyridin-4-ylmethyl)benzamide
CID 80948919
N-[(2-methylpyrimidin-4-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 47292400
2-chloro-6-hydrazinyl-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-4-carboxamide
CID 62236272
4-chloro-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3-carboxamide
CID 81226586

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide?
The IUPAC name of 4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide (CID 80972967) is 4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide.
What is the SMILES notation for 4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide?
The canonical SMILES for 4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide is Cc1nccc(CNC(=O)c2ccc(Br)c(Cl)c2)n1.
What is the InChIKey of 4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide?
The InChIKey is LFPBTYZONXDHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O/c1-8-16-5-4-10(18-8)7-17-13(19)9-2-3-11(14)12(15)6-9/h2-6H,7H2,1H3,(H,17,19).
What are the key properties of 4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide?
4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide has a molecular weight of 340.61 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide is sourced from PubChem (CID 80972967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).