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

C29H37N5O3S — CID 135660901

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

N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660901) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660901
• Molecular Formula: C29H37N5O3S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.26
• IUPAC Name: N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCSc1nc2n(n1)C(c1ccc(OCCC(C)C)c(OC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C29H37N5O3S/c1-8-38-29-32-28-30-20(6)25(27(35)31-22-11-9-10-18(4)19(22)5)26(34(28)33-29)21-12-13-23(24(16-21)36-7)37-15-14-17(2)3/h9-13,16-17,26H,8,14-15H2,1-7H3,(H,31,35)(H,30,32,33)
• InChIKey: JVXOKWNEGLHMPL-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660901) is N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCSc1nc2n(n1)C(c1ccc(OCCC(C)C)c(OC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

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

The InChIKey is JVXOKWNEGLHMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-8-38-29-32-28-30-20(6)25(27(35)31-22-11-9-10-18(4)19(22)5)26(34(28)33-29)21-12-13-23(24(16-21)36-7)37-15-14-17(2)3/h9-13,16-17,26H,8,14-15H2,1-7H3,(H,31,35)(H,30,32,33).

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

N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 535.71 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).