N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide

C13H13N3O — CID 110850770

IUPACN-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
SMILESCc1cccc(CNC(=O)c2cncnc2)c1
InChIInChI=1S/C13H13N3O/c1-10-3-2-4-11(5-10)6-16-13(17)12-7-14-9-15-8-12/h2-5,7-9H,6H2,1H3,(H,16,17)
InChIKeyMZRZIICDHZHXAP-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.72
Rot. Bonds3

About N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide

N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 110850770) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
PubChem CID110850770
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC NameN-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
SMILESCc1cccc(CNC(=O)c2cncnc2)c1
InChIInChI=1S/C13H13N3O/c1-10-3-2-4-11(5-10)6-16-13(17)12-7-14-9-15-8-12/h2-5,7-9H,6H2,1H3,(H,16,17)
InChIKeyMZRZIICDHZHXAP-UHFFFAOYSA-N
XLogP1.72
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 90099980
5-(benzylamino)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 109231789
5-N-(2,4-dimethylphenyl)-3-N-[(3-methylphenyl)methyl]pyridine-3,5-dicarboxamide
CID 109105208
N-[(3-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109232216
5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 53020754
3,4-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 38295590
4-(hydroxymethyl)-N-[(3-methylphenyl)methyl]benzamide
CID 134067704
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 5289109
5-N-(2,3-dimethylphenyl)-3-N-[(3-methylphenyl)methyl]pyridine-3,5-dicarboxamide
CID 109105213
5-(4-fluoroanilino)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 109232288
5-(azepan-1-yl)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 109232264
N-[(3-methylphenyl)methyl]-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226461

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide (CID 110850770) is N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide is Cc1cccc(CNC(=O)c2cncnc2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is MZRZIICDHZHXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-10-3-2-4-11(5-10)6-16-13(17)12-7-14-9-15-8-12/h2-5,7-9H,6H2,1H3,(H,16,17).
What are the key properties of N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide?
N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 227.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 110850770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).