2-(2,4-dimethylanilino)-N-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]acetamide

C27H26N4O — CID 46269896

IUPAC2-(2,4-dimethylanilino)-N-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]acetamide
SMILESCc1ccc(-c2cc(-c3ccccc3)nc(NC(=O)CNc3ccc(C)cc3C)n2)cc1
InChIInChI=1S/C27H26N4O/c1-18-9-12-22(13-10-18)25-16-24(21-7-5-4-6-8-21)29-27(30-25)31-26(32)17-28-23-14-11-19(2)15-20(23)3/h4-16,28H,17H2,1-3H3,(H,29,30,31,32)
InChIKeyYQEATDJEFBYBCG-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.79
Rot. Bonds6

About 2-(2,4-dimethylanilino)-N-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]acetamide

2-(2,4-dimethylanilino)-N-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]acetamide (PubChem CID 46269896) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-(2,4-dimethylanilino)-N-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-dimethylanilino)-N-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]acetamide
PubChem CID46269896
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name2-(2,4-dimethylanilino)-N-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]acetamide
SMILESCc1ccc(-c2cc(-c3ccccc3)nc(NC(=O)CNc3ccc(C)cc3C)n2)cc1
InChIInChI=1S/C27H26N4O/c1-18-9-12-22(13-10-18)25-16-24(21-7-5-4-6-8-21)29-27(30-25)31-26(32)17-28-23-14-11-19(2)15-20(23)3/h4-16,28H,17H2,1-3H3,(H,29,30,31,32)
InChIKeyYQEATDJEFBYBCG-UHFFFAOYSA-N
XLogP5.79
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylanilino)-N-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]acetamide?
The IUPAC name of 2-(2,4-dimethylanilino)-N-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]acetamide (CID 46269896) is 2-(2,4-dimethylanilino)-N-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-(2,4-dimethylanilino)-N-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]acetamide?
The canonical SMILES for 2-(2,4-dimethylanilino)-N-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]acetamide is Cc1ccc(-c2cc(-c3ccccc3)nc(NC(=O)CNc3ccc(C)cc3C)n2)cc1.
What is the InChIKey of 2-(2,4-dimethylanilino)-N-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]acetamide?
The InChIKey is YQEATDJEFBYBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-18-9-12-22(13-10-18)25-16-24(21-7-5-4-6-8-21)29-27(30-25)31-26(32)17-28-23-14-11-19(2)15-20(23)3/h4-16,28H,17H2,1-3H3,(H,29,30,31,32).
What are the key properties of 2-(2,4-dimethylanilino)-N-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]acetamide?
2-(2,4-dimethylanilino)-N-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]acetamide has a molecular weight of 422.53 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylanilino)-N-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]acetamide is sourced from PubChem (CID 46269896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).