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

C30H31N5O3 — CID 135578789

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

N-benzyl-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 135578789) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-benzyl-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: N-benzyl-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: 135578789
• Molecular Formula: C30H31N5O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: N-benzyl-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(C2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C30H31N5O3/c1-4-37-26-16-24(14-15-25(26)38-18-23-12-10-20(2)11-13-23)28-27(21(3)34-30-32-19-33-35(28)30)29(36)31-17-22-8-6-5-7-9-22/h5-16,19,28H,4,17-18H2,1-3H3,(H,31,36)(H,32,33,34)
• InChIKey: CTIZMLZZPGYDRC-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-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 N-benzyl-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135578789) is N-benzyl-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 N-benzyl-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 N-benzyl-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(C2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccc(C)cc1.

What is the InChIKey of N-benzyl-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 CTIZMLZZPGYDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-4-37-26-16-24(14-15-25(26)38-18-23-12-10-20(2)11-13-23)28-27(21(3)34-30-32-19-33-35(28)30)29(36)31-17-22-8-6-5-7-9-22/h5-16,19,28H,4,17-18H2,1-3H3,(H,31,36)(H,32,33,34).

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

N-benzyl-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 509.61 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-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 135578789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).