3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide

C28H28N4O — CID 92870064

IUPAC3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide
SMILESCc1cccc(-c2cc(Nc3cccc(C(=O)N[C@H](C)CCc4ccccc4)c3)ncn2)c1
InChIInChI=1S/C28H28N4O/c1-20-8-6-11-23(16-20)26-18-27(30-19-29-26)32-25-13-7-12-24(17-25)28(33)31-21(2)14-15-22-9-4-3-5-10-22/h3-13,16-19,21H,14-15H2,1-2H3,(H,31,33)(H,29,30,32)/t21-/m1/s1
InChIKeyMZOYZGHFHLWGKT-OAQYLSRUSA-N
MW436.56 g/mol
LogP5.95
Rot. Bonds8

About 3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide

3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide (PubChem CID 92870064) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide
PubChem CID92870064
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide
SMILESCc1cccc(-c2cc(Nc3cccc(C(=O)N[C@H](C)CCc4ccccc4)c3)ncn2)c1
InChIInChI=1S/C28H28N4O/c1-20-8-6-11-23(16-20)26-18-27(30-19-29-26)32-25-13-7-12-24(17-25)28(33)31-21(2)14-15-22-9-4-3-5-10-22/h3-13,16-19,21H,14-15H2,1-2H3,(H,31,33)(H,29,30,32)/t21-/m1/s1
InChIKeyMZOYZGHFHLWGKT-OAQYLSRUSA-N
XLogP5.95
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide
CID 46327336
N-(3,4-dimethylphenyl)-3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327073
N-(3-chloro-4-methylphenyl)-3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327066
3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N,N-dipropylbenzamide
CID 46327059
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334
3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92870057
3-bromo-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 880257
3-bromo-N-(4-phenylbutan-2-yl)benzamide
CID 2900387
3-(methanesulfonamido)-N-(4-phenylbutan-2-yl)benzamide
CID 18107551
3-(methanesulfonamido)-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 41453393
N-[(2R)-butan-2-yl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 93070931
3-(2-ethylbutanoylamino)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 1241661

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide?
The IUPAC name of 3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide (CID 92870064) is 3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide?
The canonical SMILES for 3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide is Cc1cccc(-c2cc(Nc3cccc(C(=O)N[C@H](C)CCc4ccccc4)c3)ncn2)c1.
What is the InChIKey of 3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide?
The InChIKey is MZOYZGHFHLWGKT-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28N4O/c1-20-8-6-11-23(16-20)26-18-27(30-19-29-26)32-25-13-7-12-24(17-25)28(33)31-21(2)14-15-22-9-4-3-5-10-22/h3-13,16-19,21H,14-15H2,1-2H3,(H,31,33)(H,29,30,32)/t21-/m1/s1.
What are the key properties of 3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide?
3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide has a molecular weight of 436.56 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 92870064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).