4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide

C23H17N7O — CID 91482940

IUPAC4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(C#N)cc2)cc1N(c1ncccn1)c1ncccn1
InChIInChI=1S/C23H17N7O/c1-16-4-9-19(29-21(31)18-7-5-17(15-24)6-8-18)14-20(16)30(22-25-10-2-11-26-22)23-27-12-3-13-28-23/h2-14H,1H3,(H,29,31)
InChIKeyMTHVAMYJLDZXAV-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.17
Rot. Bonds5

About 4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide

4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide (PubChem CID 91482940) has the molecular formula C23H17N7O and a molecular weight of 407.44 g/mol. Its IUPAC name is 4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide
PubChem CID91482940
Molecular FormulaC23H17N7O
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(C#N)cc2)cc1N(c1ncccn1)c1ncccn1
InChIInChI=1S/C23H17N7O/c1-16-4-9-19(29-21(31)18-7-5-17(15-24)6-8-18)14-20(16)30(22-25-10-2-11-26-22)23-27-12-3-13-28-23/h2-14H,1H3,(H,29,31)
InChIKeyMTHVAMYJLDZXAV-UHFFFAOYSA-N
XLogP4.17
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyano-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide
CID 90975306
4-cyano-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64792528
4-cyano-N-[3-[pyridin-2-yl(pyrimidin-2-yl)amino]phenyl]benzamide
CID 91440947
4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109050028
5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride
CID 22667774
4-methoxy-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide
CID 91345403
3-cyano-N-[3-(dimethylamino)-4-methylphenyl]benzamide
CID 115377455
4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide
CID 91073023
N-(4-cyanophenyl)-3-fluoro-4-methylbenzamide
CID 24694502
N-(4-cyanophenyl)-3-iodo-4-methylbenzamide
CID 3409554
1-N-(4-cyanophenyl)-4-N-(2,4-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109049608
[4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate
CID 22291103

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide?
The IUPAC name of 4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide (CID 91482940) is 4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide.
What is the SMILES notation for 4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide?
The canonical SMILES for 4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide is Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1N(c1ncccn1)c1ncccn1.
What is the InChIKey of 4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide?
The InChIKey is MTHVAMYJLDZXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N7O/c1-16-4-9-19(29-21(31)18-7-5-17(15-24)6-8-18)14-20(16)30(22-25-10-2-11-26-22)23-27-12-3-13-28-23/h2-14H,1H3,(H,29,31).
What are the key properties of 4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide?
4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide has a molecular weight of 407.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide is sourced from PubChem (CID 91482940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).