N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

C32H32N6O — CID 135331294

IUPACN-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCCCCc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4ccccc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIInChI=1S/C32H32N6O/c1-4-5-9-24-16-27(19-28(17-24)38-20-23(3)34-21-38)35-31(39)26-13-12-22(2)30(18-26)37-32-33-15-14-29(36-32)25-10-7-6-8-11-25/h6-8,10-21H,4-5,9H2,1-3H3,(H,35,39)(H,33,36,37)
InChIKeyWLUSXUZDBARSRE-UHFFFAOYSA-N
MW516.65 g/mol
LogP7.28
Rot. Bonds9

About N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (PubChem CID 135331294) has the molecular formula C32H32N6O and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
PubChem CID135331294
Molecular FormulaC32H32N6O
Molecular Weight516.65 g/mol
Exact Mass516.26
IUPAC NameN-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCCCCc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4ccccc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIInChI=1S/C32H32N6O/c1-4-5-9-24-16-27(19-28(17-24)38-20-23(3)34-21-38)35-31(39)26-13-12-22(2)30(18-26)37-32-33-15-14-29(36-32)25-10-7-6-8-11-25/h6-8,10-21H,4-5,9H2,1-3H3,(H,35,39)(H,33,36,37)
InChIKeyWLUSXUZDBARSRE-UHFFFAOYSA-N
XLogP7.28
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (CID 135331294) is N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is CCCCc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4ccccc4)n3)c2)cc(-n2cnc(C)c2)c1.
What is the InChIKey of N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The InChIKey is WLUSXUZDBARSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O/c1-4-5-9-24-16-27(19-28(17-24)38-20-23(3)34-21-38)35-31(39)26-13-12-22(2)30(18-26)37-32-33-15-14-29(36-32)25-10-7-6-8-11-25/h6-8,10-21H,4-5,9H2,1-3H3,(H,35,39)(H,33,36,37).
What are the key properties of N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide has a molecular weight of 516.65 g/mol, XLogP of 7.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 135331294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).