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

C30H31N5O3 — CID 135805192

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

7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135805192) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135805192
• Molecular Formula: C30H31N5O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3ncnn32)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C30H31N5O3/c1-5-37-26-16-23(12-15-25(26)38-17-22-10-6-19(2)7-11-22)28-27(21(4)33-30-31-18-32-35(28)30)29(36)34-24-13-8-20(3)9-14-24/h6-16,18,28H,5,17H2,1-4H3,(H,34,36)(H,31,32,33)
• InChIKey: BLHUGCDALLKOJZ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135805192) is 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3ncnn32)ccc1OCc1ccc(C)cc1.

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

The InChIKey is BLHUGCDALLKOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-5-37-26-16-23(12-15-25(26)38-17-22-10-6-19(2)7-11-22)28-27(21(4)33-30-31-18-32-35(28)30)29(36)34-24-13-8-20(3)9-14-24/h6-16,18,28H,5,17H2,1-4H3,(H,34,36)(H,31,32,33).

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

7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135805192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).