propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C31H38ClN5O5S — CID 135790369

About propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135790369) has the molecular formula C31H38ClN5O5S and a molecular weight of 628.20 g/mol. Its IUPAC name is propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135790369
• Molecular Formula: C31H38ClN5O5S
• Molecular Weight: 628.20 g/mol
• Exact Mass: 627.23
• IUPAC Name: propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCC(=O)N(CC)CC
• InChI: InChI=1S/C31H38ClN5O5S/c1-7-36(8-2)26(38)17-41-24-15-14-21(16-25(24)40-9-3)28-27(29(39)42-19(4)5)20(6)33-30-34-31(35-37(28)30)43-18-22-12-10-11-13-23(22)32/h10-16,19,28H,7-9,17-18H2,1-6H3,(H,33,34,35)
• InChIKey: OFIFPHRONJGOTB-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.20
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135790369) is propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCC(=O)N(CC)CC.

What is the InChIKey of propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is OFIFPHRONJGOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O5S/c1-7-36(8-2)26(38)17-41-24-15-14-21(16-25(24)40-9-3)28-27(29(39)42-19(4)5)20(6)33-30-34-31(35-37(28)30)43-18-22-12-10-11-13-23(22)32/h10-16,19,28H,7-9,17-18H2,1-6H3,(H,33,34,35).

What are the key properties of propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 628.20 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135790369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).