N-(4-butan-2-ylphenyl)-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide

C23H26N4O — CID 112822811

IUPACN-(4-butan-2-ylphenyl)-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide
SMILESCCC(C)c1ccc(NC(=O)CNc2cccc(-c3ccnc(C)n3)c2)cc1
InChIInChI=1S/C23H26N4O/c1-4-16(2)18-8-10-20(11-9-18)27-23(28)15-25-21-7-5-6-19(14-21)22-12-13-24-17(3)26-22/h5-14,16,25H,4,15H2,1-3H3,(H,27,28)
InChIKeyOPTKIUXMKSMXNI-UHFFFAOYSA-N
MW374.49 g/mol
LogP5.02
Rot. Bonds7

About N-(4-butan-2-ylphenyl)-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide

N-(4-butan-2-ylphenyl)-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide (PubChem CID 112822811) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide
PubChem CID112822811
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC NameN-(4-butan-2-ylphenyl)-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide
SMILESCCC(C)c1ccc(NC(=O)CNc2cccc(-c3ccnc(C)n3)c2)cc1
InChIInChI=1S/C23H26N4O/c1-4-16(2)18-8-10-20(11-9-18)27-23(28)15-25-21-7-5-6-19(14-21)22-12-13-24-17(3)26-22/h5-14,16,25H,4,15H2,1-3H3,(H,27,28)
InChIKeyOPTKIUXMKSMXNI-UHFFFAOYSA-N
XLogP5.02
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide
CID 43074585
2-methyl-3-(methylamino)-N-[3-(2-methylpyrimidin-4-yl)phenyl]propanamide;hydrochloride
CID 119707145
(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide
CID 119707140
2-(2-tert-butylphenoxy)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide
CID 39027894
tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
CID 101394554
2-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233
1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone
CID 36846198
4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide
CID 39028780
N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-propan-2-yloxybenzamide
CID 39259940
3-[[2-(4-butan-2-ylanilino)-2-oxoethyl]amino]-2-methylbenzamide
CID 87028988
N-[4-[(2R)-butan-2-yl]phenyl]-2-naphthalen-1-yloxyacetamide
CID 7765844
N-(4-ethoxyphenyl)-2-(3-propan-2-yloxyanilino)acetamide
CID 54830003

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide (CID 112822811) is N-(4-butan-2-ylphenyl)-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide is CCC(C)c1ccc(NC(=O)CNc2cccc(-c3ccnc(C)n3)c2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide?
The InChIKey is OPTKIUXMKSMXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-4-16(2)18-8-10-20(11-9-18)27-23(28)15-25-21-7-5-6-19(14-21)22-12-13-24-17(3)26-22/h5-14,16,25H,4,15H2,1-3H3,(H,27,28).
What are the key properties of N-(4-butan-2-ylphenyl)-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide?
N-(4-butan-2-ylphenyl)-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide has a molecular weight of 374.49 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-2-[3-(2-methylpyrimidin-4-yl)anilino]acetamide is sourced from PubChem (CID 112822811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).