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

C31H31Cl2N5O4S — CID 135660592

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

7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660592) has the molecular formula C31H31Cl2N5O4S and a molecular weight of 640.59 g/mol. Its IUPAC name is 7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660592
• Molecular Formula: C31H31Cl2N5O4S
• Molecular Weight: 640.59 g/mol
• Exact Mass: 639.15
• IUPAC Name: 7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1
• InChI: InChI=1S/C31H31Cl2N5O4S/c1-5-41-24-13-8-7-12-23(24)35-29(39)27-18(3)34-30-36-31(43-6-2)37-38(30)28(27)19-14-15-25(26(16-19)40-4)42-17-20-21(32)10-9-11-22(20)33/h7-16,28H,5-6,17H2,1-4H3,(H,35,39)(H,34,36,37)
• InChIKey: XKIAJJYJTCRNSL-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.59
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660592) is 7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-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-methoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1.

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

The InChIKey is XKIAJJYJTCRNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O4S/c1-5-41-24-13-8-7-12-23(24)35-29(39)27-18(3)34-30-36-31(43-6-2)37-38(30)28(27)19-14-15-25(26(16-19)40-4)42-17-20-21(32)10-9-11-22(20)33/h7-16,28H,5-6,17H2,1-4H3,(H,35,39)(H,34,36,37).

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

7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 640.59 g/mol, XLogP of 7.61, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).