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

C29H28FN5O3 — CID 135578876

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

7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135578876) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is 7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135578876
• Molecular Formula: C29H28FN5O3
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.22
• IUPAC Name: 7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C29H28FN5O3/c1-4-37-25-15-21(11-14-24(25)38-16-20-9-12-22(30)13-10-20)27-26(19(3)33-29-31-17-32-35(27)29)28(36)34-23-8-6-5-7-18(23)2/h5-15,17,27H,4,16H2,1-3H3,(H,34,36)(H,31,32,33)
• InChIKey: MTOXAQTUBHVKMZ-UHFFFAOYSA-N
• XLogP: 5.63
• 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	513.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135578876) is 7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-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-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1ccc(F)cc1.

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

The InChIKey is MTOXAQTUBHVKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-4-37-25-15-21(11-14-24(25)38-16-20-9-12-22(30)13-10-20)27-26(19(3)33-29-31-17-32-35(27)29)28(36)34-23-8-6-5-7-18(23)2/h5-15,17,27H,4,16H2,1-3H3,(H,34,36)(H,31,32,33).

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

7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 5.63, 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-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135578876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).