2-(3,4-dimethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H29N5O5 — CID 135671791

IUPAC2-(3,4-dimethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(OC)c(OC)c3)nn2C1c1ccccc1OC
InChIInChI=1S/C29H29N5O5/c1-17-25(28(35)31-20-11-7-9-13-22(20)37-3)26(19-10-6-8-12-21(19)36-2)34-29(30-17)32-27(33-34)18-14-15-23(38-4)24(16-18)39-5/h6-16,26H,1-5H3,(H,31,35)(H,30,32,33)
InChIKeyNGYDIJJGDAYORH-UHFFFAOYSA-N
MW527.58 g/mol
LogP4.91
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-(3,4-dimethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135671791) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135671791
Molecular FormulaC29H29N5O5
Molecular Weight527.58 g/mol
Exact Mass527.22
IUPAC Name2-(3,4-dimethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(OC)c(OC)c3)nn2C1c1ccccc1OC
InChIInChI=1S/C29H29N5O5/c1-17-25(28(35)31-20-11-7-9-13-22(20)37-3)26(19-10-6-8-12-21(19)36-2)34-29(30-17)32-27(33-34)18-14-15-23(38-4)24(16-18)39-5/h6-16,26H,1-5H3,(H,31,35)(H,30,32,33)
InChIKeyNGYDIJJGDAYORH-UHFFFAOYSA-N
XLogP4.91
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-ethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709951
7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135824832
2-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135625538
2-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135841013
2-(4-chlorophenyl)-7-(2,3-dichlorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135768864
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
N-(2-methoxyphenyl)-5-methyl-2,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135814716
(7R)-N-(2-methoxyphenyl)-5-methyl-2-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136755084
7-(2,3-dichlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135759306
7-(2,4-dichlorophenyl)-2-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135776287
2-(3,5-dimethoxyphenyl)-7-(2-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135761040
7-(2,3-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135819358

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135671791) is 2-(3,4-dimethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(OC)c(OC)c3)nn2C1c1ccccc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is NGYDIJJGDAYORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-17-25(28(35)31-20-11-7-9-13-22(20)37-3)26(19-10-6-8-12-21(19)36-2)34-29(30-17)32-27(33-34)18-14-15-23(38-4)24(16-18)39-5/h6-16,26H,1-5H3,(H,31,35)(H,30,32,33).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-(3,4-dimethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 527.58 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135671791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).