4-[[4-(4-cyanophenyl)-5-methylpyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide

C27H23N5O — CID 72725626

IUPAC4-[[4-(4-cyanophenyl)-5-methylpyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide
SMILESCc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C27H23N5O/c1-17-5-4-6-18(2)24(17)31-26(33)22-11-13-23(14-12-22)30-27-29-16-19(3)25(32-27)21-9-7-20(15-28)8-10-21/h4-14,16H,1-3H3,(H,31,33)(H,29,30,32)
InChIKeyLKRZBVIVDZNQRA-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.94
Rot. Bonds5

About 4-[[4-(4-cyanophenyl)-5-methylpyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide

4-[[4-(4-cyanophenyl)-5-methylpyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide (PubChem CID 72725626) has the molecular formula C27H23N5O and a molecular weight of 433.52 g/mol. Its IUPAC name is 4-[[4-(4-cyanophenyl)-5-methylpyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-[[4-(4-cyanophenyl)-5-methylpyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide
PubChem CID72725626
Molecular FormulaC27H23N5O
Molecular Weight433.52 g/mol
Exact Mass433.19
IUPAC Name4-[[4-(4-cyanophenyl)-5-methylpyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide
SMILESCc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C27H23N5O/c1-17-5-4-6-18(2)24(17)31-26(33)22-11-13-23(14-12-22)30-27-29-16-19(3)25(32-27)21-9-7-20(15-28)8-10-21/h4-14,16H,1-3H3,(H,31,33)(H,29,30,32)
InChIKeyLKRZBVIVDZNQRA-UHFFFAOYSA-N
XLogP5.94
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-cyanophenyl)-5-methylpyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide?
The IUPAC name of 4-[[4-(4-cyanophenyl)-5-methylpyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide (CID 72725626) is 4-[[4-(4-cyanophenyl)-5-methylpyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide.
What is the SMILES notation for 4-[[4-(4-cyanophenyl)-5-methylpyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide?
The canonical SMILES for 4-[[4-(4-cyanophenyl)-5-methylpyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide is Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-(4-cyanophenyl)-5-methylpyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide?
The InChIKey is LKRZBVIVDZNQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O/c1-17-5-4-6-18(2)24(17)31-26(33)22-11-13-23(14-12-22)30-27-29-16-19(3)25(32-27)21-9-7-20(15-28)8-10-21/h4-14,16H,1-3H3,(H,31,33)(H,29,30,32).
What are the key properties of 4-[[4-(4-cyanophenyl)-5-methylpyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide?
4-[[4-(4-cyanophenyl)-5-methylpyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide has a molecular weight of 433.52 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-cyanophenyl)-5-methylpyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide is sourced from PubChem (CID 72725626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).