N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

C17H22N4O — CID 99780131

IUPACN-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
SMILESCCCCNC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C17H22N4O/c1-4-5-9-18-16(22)14-7-6-8-15(11-14)21-17-19-12(2)10-13(3)20-17/h6-8,10-11H,4-5,9H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyVAULWCOKIAWTPC-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.37
Rot. Bonds6

About N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide (PubChem CID 99780131) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
PubChem CID99780131
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC NameN-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
SMILESCCCCNC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C17H22N4O/c1-4-5-9-18-16(22)14-7-6-8-15(11-14)21-17-19-12(2)10-13(3)20-17/h6-8,10-11H,4-5,9H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyVAULWCOKIAWTPC-UHFFFAOYSA-N
XLogP3.37
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.37
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-[(2-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108792460
2-(3-acetylanilino)-N-(3-methoxypropyl)-6-methylpyrimidine-4-carboxamide
CID 109324147
N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide
CID 109320778
N-(3-aminopropyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796599
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
N-butyl-3-[[2-(ethylamino)acetyl]amino]benzamide
CID 54820705
4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid
CID 108796515
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2H-tetrazol-5-yl)benzamide
CID 71700893
N-[3-(diethylamino)propyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796560
N-butyl-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]benzamide
CID 54834115
N-butyl-3-[[2-oxo-2-[3-(propylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833572
N-butyl-3-(heptanoylamino)benzamide
CID 54789148

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide (CID 99780131) is N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide is CCCCNC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1.
What is the InChIKey of N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The InChIKey is VAULWCOKIAWTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-4-5-9-18-16(22)14-7-6-8-15(11-14)21-17-19-12(2)10-13(3)20-17/h6-8,10-11H,4-5,9H2,1-3H3,(H,18,22)(H,19,20,21).
What are the key properties of N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide has a molecular weight of 298.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 99780131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).