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

C33H35Cl2N5O3S — CID 135661919

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

7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661919) has the molecular formula C33H35Cl2N5O3S and a molecular weight of 652.65 g/mol. Its IUPAC name is 7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661919
• Molecular Formula: C33H35Cl2N5O3S
• Molecular Weight: 652.65 g/mol
• Exact Mass: 651.18
• IUPAC Name: 7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCc3c(Cl)cccc3Cl)c(OCC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C33H35Cl2N5O3S/c1-6-16-44-33-38-32-36-21(5)29(31(41)37-26-13-8-10-19(3)20(26)4)30(40(32)39-33)22-14-15-27(28(17-22)42-7-2)43-18-23-24(34)11-9-12-25(23)35/h8-15,17,30H,6-7,16,18H2,1-5H3,(H,37,41)(H,36,38,39)
• InChIKey: CCCRAVOQKKPNTB-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.65
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661919) is 7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(OCc3c(Cl)cccc3Cl)c(OCC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

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

The InChIKey is CCCRAVOQKKPNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N5O3S/c1-6-16-44-33-38-32-36-21(5)29(31(41)37-26-13-8-10-19(3)20(26)4)30(40(32)39-33)22-14-15-27(28(17-22)42-7-2)43-18-23-24(34)11-9-12-25(23)35/h8-15,17,30H,6-7,16,18H2,1-5H3,(H,37,41)(H,36,38,39).

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

7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 652.65 g/mol, XLogP of 8.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).