propyl 2-ethylsulfanyl-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C25H33N5O6S — CID 135695395

About propyl 2-ethylsulfanyl-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propyl 2-ethylsulfanyl-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695395) has the molecular formula C25H33N5O6S and a molecular weight of 531.64 g/mol. Its IUPAC name is propyl 2-ethylsulfanyl-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 2-ethylsulfanyl-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695395
• Molecular Formula: C25H33N5O6S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.22
• IUPAC Name: propyl 2-ethylsulfanyl-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCC(=O)N2CCOCC2)c(OC)c1
• InChI: InChI=1S/C25H33N5O6S/c1-5-11-35-23(32)21-16(3)26-24-27-25(37-6-2)28-30(24)22(21)17-7-8-18(19(14-17)33-4)36-15-20(31)29-9-12-34-13-10-29/h7-8,14,22H,5-6,9-13,15H2,1-4H3,(H,26,27,28)
• InChIKey: ZXNUHUIPGZSAME-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of propyl 2-ethylsulfanyl-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propyl 2-ethylsulfanyl-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695395) is propyl 2-ethylsulfanyl-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propyl 2-ethylsulfanyl-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propyl 2-ethylsulfanyl-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCC(=O)N2CCOCC2)c(OC)c1.

What is the InChIKey of propyl 2-ethylsulfanyl-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is ZXNUHUIPGZSAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O6S/c1-5-11-35-23(32)21-16(3)26-24-27-25(37-6-2)28-30(24)22(21)17-7-8-18(19(14-17)33-4)36-15-20(31)29-9-12-34-13-10-29/h7-8,14,22H,5-6,9-13,15H2,1-4H3,(H,26,27,28).

What are the key properties of propyl 2-ethylsulfanyl-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

propyl 2-ethylsulfanyl-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 531.64 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-ethylsulfanyl-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).