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

C30H39N5O3S — CID 135660900

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

N-(2,3-dimethylphenyl)-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660900) has the molecular formula C30H39N5O3S and a molecular weight of 549.74 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660900
• Molecular Formula: C30H39N5O3S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.28
• IUPAC Name: N-(2,3-dimethylphenyl)-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCCC(C)C)c(OC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C30H39N5O3S/c1-8-16-39-30-33-29-31-21(6)26(28(36)32-23-11-9-10-19(4)20(23)5)27(35(29)34-30)22-12-13-24(25(17-22)37-7)38-15-14-18(2)3/h9-13,17-18,27H,8,14-16H2,1-7H3,(H,32,36)(H,31,33,34)
• InChIKey: OFNAEAMDKXVYNC-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2,3-dimethylphenyl)-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660900) is N-(2,3-dimethylphenyl)-7-[3-methoxy-4-(3-methylbutoxy)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-(2,3-dimethylphenyl)-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-(2,3-dimethylphenyl)-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(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)-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is OFNAEAMDKXVYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3S/c1-8-16-39-30-33-29-31-21(6)26(28(36)32-23-11-9-10-19(4)20(23)5)27(35(29)34-30)22-12-13-24(25(17-22)37-7)38-15-14-18(2)3/h9-13,17-18,27H,8,14-16H2,1-7H3,(H,32,36)(H,31,33,34).

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

N-(2,3-dimethylphenyl)-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 549.74 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).