7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C31H31ClFN5O4S — CID 135806656

About 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135806656) has the molecular formula C31H31ClFN5O4S and a molecular weight of 624.14 g/mol. Its IUPAC name is 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135806656
• Molecular Formula: C31H31ClFN5O4S
• Molecular Weight: 624.14 g/mol
• Exact Mass: 623.18
• IUPAC Name: 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCc3c(F)cccc3Cl)c(OC)c1)C(C(=O)Nc1ccccc1OC)=C(C)N2
• InChI: InChI=1S/C31H31ClFN5O4S/c1-5-15-43-31-36-30-34-18(2)27(29(39)35-23-11-6-7-12-24(23)40-3)28(38(30)37-31)19-13-14-25(26(16-19)41-4)42-17-20-21(32)9-8-10-22(20)33/h6-14,16,28H,5,15,17H2,1-4H3,(H,35,39)(H,34,36,37)
• InChIKey: YCMKMUZHBBFDEU-UHFFFAOYSA-N
• XLogP: 7.10
• 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	624.14
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135806656) is 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-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-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(OCc3c(F)cccc3Cl)c(OC)c1)C(C(=O)Nc1ccccc1OC)=C(C)N2.

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

The InChIKey is YCMKMUZHBBFDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN5O4S/c1-5-15-43-31-36-30-34-18(2)27(29(39)35-23-11-6-7-12-24(23)40-3)28(38(30)37-31)19-13-14-25(26(16-19)41-4)42-17-20-21(32)9-8-10-22(20)33/h6-14,16,28H,5,15,17H2,1-4H3,(H,35,39)(H,34,36,37).

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

7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 624.14 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135806656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).