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

C33H37N5O3S — CID 135806470

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

N-(2,4-dimethylphenyl)-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135806470) has the molecular formula C33H37N5O3S and a molecular weight of 583.76 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135806470
• Molecular Formula: C33H37N5O3S
• Molecular Weight: 583.76 g/mol
• Exact Mass: 583.26
• IUPAC Name: N-(2,4-dimethylphenyl)-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCc3cccc(C)c3)c(OC)c1)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2
• InChI: InChI=1S/C33H37N5O3S/c1-7-15-42-33-36-32-34-23(5)29(31(39)35-26-13-11-21(3)16-22(26)4)30(38(32)37-33)25-12-14-27(28(18-25)40-6)41-19-24-10-8-9-20(2)17-24/h8-14,16-18,30H,7,15,19H2,1-6H3,(H,35,39)(H,34,36,37)
• InChIKey: NVKKCSGYDRFESE-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.76
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2,4-dimethylphenyl)-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135806470) is N-(2,4-dimethylphenyl)-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(OCc3cccc(C)c3)c(OC)c1)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2.

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

The InChIKey is NVKKCSGYDRFESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3S/c1-7-15-42-33-36-32-34-23(5)29(31(39)35-26-13-11-21(3)16-22(26)4)30(38(32)37-33)25-12-14-27(28(18-25)40-6)41-19-24-10-8-9-20(2)17-24/h8-14,16-18,30H,7,15,19H2,1-6H3,(H,35,39)(H,34,36,37).

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

N-(2,4-dimethylphenyl)-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 583.76 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135806470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).