N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide

C13H12BrN3O — CID 104626014

IUPACN-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide
SMILESCN(Cc1cccc(Br)c1)C(=O)c1cncnc1
InChIInChI=1S/C13H12BrN3O/c1-17(8-10-3-2-4-12(14)5-10)13(18)11-6-15-9-16-7-11/h2-7,9H,8H2,1H3
InChIKeyWOTKCPNSLRYFAH-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.51
Rot. Bonds3

About N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide

N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide (PubChem CID 104626014) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide
PubChem CID104626014
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC NameN-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide
SMILESCN(Cc1cccc(Br)c1)C(=O)c1cncnc1
InChIInChI=1S/C13H12BrN3O/c1-17(8-10-3-2-4-12(14)5-10)13(18)11-6-15-9-16-7-11/h2-7,9H,8H2,1H3
InChIKeyWOTKCPNSLRYFAH-UHFFFAOYSA-N
XLogP2.51
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromophenyl)methyl]-5-hydroxy-N-methylpyridine-3-carboxamide
CID 63849991
N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide
CID 102921851
N-[(3-bromophenyl)methyl]-4-hydroxy-N,3-dimethylbenzamide
CID 103956433
3-amino-N-[(3-bromophenyl)methyl]-N-methylbenzamide
CID 54916014
N-[(3-bromophenyl)methyl]-3-hydroxy-N,4-dimethylbenzamide
CID 61416207
N-[(4-hydroxyphenyl)methyl]-N-methylpyrimidine-5-carboxamide
CID 104629381
N-[(3-bromophenyl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220856
N-[(3-bromophenyl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
CID 62173439
4-amino-N-[(3-bromophenyl)methyl]-3-fluoro-N-methylbenzamide
CID 62682042
3-bromo-N-[(4-bromophenyl)methyl]-N-methylbenzamide
CID 31145203
N-[(3-bromophenyl)methyl]-N-methyl-2-pyridin-3-ylacetamide
CID 62690187
2-bromo-N-[(3-bromophenyl)methyl]-N,3-dimethylbenzamide
CID 107982324

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide (CID 104626014) is N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide is CN(Cc1cccc(Br)c1)C(=O)c1cncnc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide?
The InChIKey is WOTKCPNSLRYFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-17(8-10-3-2-4-12(14)5-10)13(18)11-6-15-9-16-7-11/h2-7,9H,8H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide?
N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide has a molecular weight of 306.16 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 104626014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).