2-bromo-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide

C13H12BrN3O — CID 114037435

IUPAC2-bromo-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide
SMILESCc1ccncc1CNC(=O)c1ccnc(Br)c1
InChIInChI=1S/C13H12BrN3O/c1-9-2-4-15-7-11(9)8-17-13(18)10-3-5-16-12(14)6-10/h2-7H,8H2,1H3,(H,17,18)
InChIKeyCIEHCFSTBCPLPN-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.48
Rot. Bonds3

About 2-bromo-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide

2-bromo-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide (PubChem CID 114037435) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-bromo-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide
PubChem CID114037435
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name2-bromo-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide
SMILESCc1ccncc1CNC(=O)c1ccnc(Br)c1
InChIInChI=1S/C13H12BrN3O/c1-9-2-4-15-7-11(9)8-17-13(18)10-3-5-16-12(14)6-10/h2-7H,8H2,1H3,(H,17,18)
InChIKeyCIEHCFSTBCPLPN-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]benzamide
CID 114954315
4-[(4-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid
CID 114957277
2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide
CID 113255745
2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-4-carboxamide
CID 103752547
2-bromo-N-[[2-(methoxymethyl)phenyl]methyl]pyridine-4-carboxamide
CID 103752307
3-(2-aminoethyl)-N-[(4-methyl-3-pyridinyl)methyl]benzamide
CID 114954387
2-bromo-3-methyl-N-[(4-methyl-3-pyridinyl)methyl]benzamide
CID 107982625
2-bromo-N-(1H-imidazol-5-ylmethyl)pyridine-4-carboxamide
CID 103755502
3,5-difluoro-4-hydrazinyl-N-[(4-methyl-3-pyridinyl)methyl]benzamide
CID 114957550
4-(difluoromethyl)-3,5-difluoro-N-[(4-methyl-3-pyridinyl)methyl]benzamide
CID 166012096
N-[(5-bromo-2-methylphenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110787166
2,3-difluoro-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 105381682

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide (CID 114037435) is 2-bromo-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide is Cc1ccncc1CNC(=O)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide?
The InChIKey is CIEHCFSTBCPLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-9-2-4-15-7-11(9)8-17-13(18)10-3-5-16-12(14)6-10/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 2-bromo-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide?
2-bromo-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide 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-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 114037435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).