2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C32H35N5O4 — CID 135845840

IUPAC2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccc(C(C)(C)C)cc4)nn32)cc(OC)c1OC
InChIInChI=1S/C32H35N5O4/c1-19-26(30(38)34-23-11-9-8-10-12-23)27(21-17-24(39-5)28(41-7)25(18-21)40-6)37-31(33-19)35-29(36-37)20-13-15-22(16-14-20)32(2,3)4/h8-18,27H,1-7H3,(H,34,38)(H,33,35,36)
InChIKeyFLWBUDSAHYLEER-UHFFFAOYSA-N
MW553.66 g/mol
LogP6.20
Rot. Bonds7

About 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135845840) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135845840
Molecular FormulaC32H35N5O4
Molecular Weight553.66 g/mol
Exact Mass553.27
IUPAC Name2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccc(C(C)(C)C)cc4)nn32)cc(OC)c1OC
InChIInChI=1S/C32H35N5O4/c1-19-26(30(38)34-23-11-9-8-10-12-23)27(21-17-24(39-5)28(41-7)25(18-21)40-6)37-31(33-19)35-29(36-37)20-13-15-22(16-14-20)32(2,3)4/h8-18,27H,1-7H3,(H,34,38)(H,33,35,36)
InChIKeyFLWBUDSAHYLEER-UHFFFAOYSA-N
XLogP6.20
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-methyl-2-(4-methylphenyl)-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135814703
2-(4-methoxyphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135584309
2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135847475
2-(4-tert-butylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135734377
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
2-(3,4-dimethylphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135554116
(7S)-5-methyl-7-phenyl-N-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761746
5-methyl-N,2,7-triphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4683261
7-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600855
7-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135609151
7-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135847394
2-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135584312

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135845840) is 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccc(C(C)(C)C)cc4)nn32)cc(OC)c1OC.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is FLWBUDSAHYLEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-19-26(30(38)34-23-11-9-8-10-12-23)27(21-17-24(39-5)28(41-7)25(18-21)40-6)37-31(33-19)35-29(36-37)20-13-15-22(16-14-20)32(2,3)4/h8-18,27H,1-7H3,(H,34,38)(H,33,35,36).
What are the key properties of 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 553.66 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135845840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).