2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide

C17H22N4O — CID 109248261

IUPAC2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCc2ccc(C)cc2)cn1
InChIInChI=1S/C17H22N4O/c1-3-4-9-18-17-20-11-15(12-21-17)16(22)19-10-14-7-5-13(2)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,22)(H,18,20,21)
InChIKeyIDZBPKZCAIJCHP-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.93
Rot. Bonds7

About 2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide

2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 109248261) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
PubChem CID109248261
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCc2ccc(C)cc2)cn1
InChIInChI=1S/C17H22N4O/c1-3-4-9-18-17-20-11-15(12-21-17)16(22)19-10-14-7-5-13(2)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,22)(H,18,20,21)
InChIKeyIDZBPKZCAIJCHP-UHFFFAOYSA-N
XLogP2.93
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylphenyl)methyl]-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109256088
2-[(4-methoxyphenyl)methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256082
2-[2-(4-methoxyphenoxy)ethylamino]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256110
2-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256093
2-(butylamino)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109248264
N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109258193
2-(3,5-dimethylanilino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256132
2-(ethylamino)-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide
CID 72860213
2-(2,6-diethylanilino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256142
1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109051077
2-(2,6-dimethylanilino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256133
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide (CID 109248261) is 2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NCc2ccc(C)cc2)cn1.
What is the InChIKey of 2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is IDZBPKZCAIJCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-3-4-9-18-17-20-11-15(12-21-17)16(22)19-10-14-7-5-13(2)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,22)(H,18,20,21).
What are the key properties of 2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide?
2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 109248261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).