3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide

C27H26N4O — CID 46331407

IUPAC3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide
SMILESCC(C)c1ccc(CNC(=O)c2cccc(Nc3ccnc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C27H26N4O/c1-19(2)21-13-11-20(12-14-21)18-29-27(32)23-9-6-10-24(17-23)30-25-15-16-28-26(31-25)22-7-4-3-5-8-22/h3-17,19H,18H2,1-2H3,(H,29,32)(H,28,30,31)
InChIKeyHGOWIQSTAGZWEM-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.94
Rot. Bonds7

About 3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide

3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide (PubChem CID 46331407) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide
PubChem CID46331407
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide
SMILESCC(C)c1ccc(CNC(=O)c2cccc(Nc3ccnc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C27H26N4O/c1-19(2)21-13-11-20(12-14-21)18-29-27(32)23-9-6-10-24(17-23)30-25-15-16-28-26(31-25)22-7-4-3-5-8-22/h3-17,19H,18H2,1-2H3,(H,29,32)(H,28,30,31)
InChIKeyHGOWIQSTAGZWEM-UHFFFAOYSA-N
XLogP5.94
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylpropyl)-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331360
N-[(4-fluorophenyl)methyl]-3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46331192
N-benzyl-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46331347
N-[(4-methoxyphenyl)methyl]-3-[[2-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46331135
3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
CID 46331193
3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 46331137
N-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331386
N-benzyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 53078308
N-benzyl-3-(pyrazin-2-ylamino)benzamide
CID 117091377
N-(3,4-dimethoxyphenyl)-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331382
N-[(4-fluorophenyl)methyl]-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808510
1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone
CID 117089370

Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The IUPAC name of 3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide (CID 46331407) is 3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide.
What is the SMILES notation for 3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The canonical SMILES for 3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide is CC(C)c1ccc(CNC(=O)c2cccc(Nc3ccnc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The InChIKey is HGOWIQSTAGZWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-19(2)21-13-11-20(12-14-21)18-29-27(32)23-9-6-10-24(17-23)30-25-15-16-28-26(31-25)22-7-4-3-5-8-22/h3-17,19H,18H2,1-2H3,(H,29,32)(H,28,30,31).
What are the key properties of 3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide?
3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide has a molecular weight of 422.53 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide is sourced from PubChem (CID 46331407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).