(7R)-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C31H33N5O3 — CID 136713023

About (7R)-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136713023) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is (7R)-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136713023
• Molecular Formula: C31H33N5O3
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.26
• IUPAC Name: (7R)-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C31H33N5O3/c1-6-38-27-16-24(12-14-26(27)39-17-23-10-7-19(2)8-11-23)29-28(22(5)34-31-32-18-33-36(29)31)30(37)35-25-13-9-20(3)15-21(25)4/h7-16,18,29H,6,17H2,1-5H3,(H,35,37)(H,32,33,34)/t29-/m1/s1
• InChIKey: HRBWFKDNGUTRLO-GDLZYMKVSA-N
• XLogP: 6.11
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7R)-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136713023) is (7R)-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7R)-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7R)-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1OCc1ccc(C)cc1.

What is the InChIKey of (7R)-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is HRBWFKDNGUTRLO-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-6-38-27-16-24(12-14-26(27)39-17-23-10-7-19(2)8-11-23)29-28(22(5)34-31-32-18-33-36(29)31)30(37)35-25-13-9-20(3)15-21(25)4/h7-16,18,29H,6,17H2,1-5H3,(H,35,37)(H,32,33,34)/t29-/m1/s1.

What are the key properties of (7R)-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7R)-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136713023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).