N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide

C28H28ClN5O3 — CID 3980905

IUPACN-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nc3n(n2)C(c2ccc(C)cc2)CC(c2ccc(Cl)cc2)N3)cc1OC
InChIInChI=1S/C28H28ClN5O3/c1-17-4-7-20(8-5-17)23-16-22(19-9-11-21(29)12-10-19)30-28-32-27(33-34(23)28)31-26(35)15-18-6-13-24(36-2)25(14-18)37-3/h4-14,22-23H,15-16H2,1-3H3,(H2,30,31,32,33,35)
InChIKeyWGHDXUWRKNWJHS-UHFFFAOYSA-N
MW518.02 g/mol
LogP5.58
Rot. Bonds7

About N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide

N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 3980905) has the molecular formula C28H28ClN5O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID3980905
Molecular FormulaC28H28ClN5O3
Molecular Weight518.02 g/mol
Exact Mass517.19
IUPAC NameN-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nc3n(n2)C(c2ccc(C)cc2)CC(c2ccc(Cl)cc2)N3)cc1OC
InChIInChI=1S/C28H28ClN5O3/c1-17-4-7-20(8-5-17)23-16-22(19-9-11-21(29)12-10-19)30-28-32-27(33-34(23)28)31-26(35)15-18-6-13-24(36-2)25(14-18)37-3/h4-14,22-23H,15-16H2,1-3H3,(H2,30,31,32,33,35)
InChIKeyWGHDXUWRKNWJHS-UHFFFAOYSA-N
XLogP5.58
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.02
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethoxyphenyl)-N-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2005662
N-[(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 2004074
2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 136791842
N-[(5R,7R)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide
CID 136822562
N-[(5R,7R)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide
CID 136752632
2-(4-methoxyphenyl)-N-[(5R,7R)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2015230
N-[(5R,7S)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
CID 135910755
N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
CID 2019552
5-[[(5R,7S)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid
CID 136919445
N-[(5R,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
CID 136705011
N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide
CID 2010625
N-[(5R,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide
CID 2010626

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide (CID 3980905) is N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2nc3n(n2)C(c2ccc(C)cc2)CC(c2ccc(Cl)cc2)N3)cc1OC.
What is the InChIKey of N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is WGHDXUWRKNWJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3/c1-17-4-7-20(8-5-17)23-16-22(19-9-11-21(29)12-10-19)30-28-32-27(33-34(23)28)31-26(35)15-18-6-13-24(36-2)25(14-18)37-3/h4-14,22-23H,15-16H2,1-3H3,(H2,30,31,32,33,35).
What are the key properties of N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 518.02 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3980905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).