7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C27H22N6O — CID 135676780

IUPAC7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(C#N)cc2)n2nc(-c3ccccc3C)nc2N1
InChIInChI=1S/C27H22N6O/c1-17-8-6-7-11-22(17)25-31-27-29-18(2)23(26(34)30-21-9-4-3-5-10-21)24(33(27)32-25)20-14-12-19(16-28)13-15-20/h3-15,24H,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyFGEIRMXEINLAQQ-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.05
Rot. Bonds4

About 7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135676780) has the molecular formula C27H22N6O and a molecular weight of 446.51 g/mol. Its IUPAC name is 7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135676780
Molecular FormulaC27H22N6O
Molecular Weight446.51 g/mol
Exact Mass446.19
IUPAC Name7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(C#N)cc2)n2nc(-c3ccccc3C)nc2N1
InChIInChI=1S/C27H22N6O/c1-17-8-6-7-11-22(17)25-31-27-29-18(2)23(26(34)30-21-9-4-3-5-10-21)24(33(27)32-25)20-14-12-19(16-28)13-15-20/h3-15,24H,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyFGEIRMXEINLAQQ-UHFFFAOYSA-N
XLogP5.05
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-2-(2-methylphenyl)-7-(3-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135823227
7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135666174
5-methyl-2-(2-methylphenyl)-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135823016
7-(4-bromophenyl)-5-methyl-2-(2-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135591991
5-methyl-N,2,7-triphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4683261
5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135721935
2,5-dimethyl-7-(4-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135773717
7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135677972
2-(2,4-dichlorophenyl)-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135765772
7-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135772500
7-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135749428
7-(4-cyanophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135768885

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135676780) is 7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C#N)cc2)n2nc(-c3ccccc3C)nc2N1.
What is the InChIKey of 7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is FGEIRMXEINLAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O/c1-17-8-6-7-11-22(17)25-31-27-29-18(2)23(26(34)30-21-9-4-3-5-10-21)24(33(27)32-25)20-14-12-19(16-28)13-15-20/h3-15,24H,1-2H3,(H,30,34)(H,29,31,32).
What are the key properties of 7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyanophenyl)-5-methyl-2-(2-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135676780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).