2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

About 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661951) has the molecular formula C35H41N5O4S and a molecular weight of 627.81 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID	135661951
Molecular Formula	C35H41N5O4S
Molecular Weight	627.81 g/mol
Exact Mass	627.29
IUPAC Name	2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	CCCCSc1nc2n(n1)C(c1ccc(OCCc3ccccc3)c(OCC)c1)C(C(=O)Nc1ccccc1OCC)=C(C)N2
InChI	InChI=1S/C35H41N5O4S/c1-5-8-22-45-35-38-34-36-24(4)31(33(41)37-27-16-12-13-17-28(27)42-6-2)32(40(34)39-35)26-18-19-29(30(23-26)43-7-3)44-21-20-25-14-10-9-11-15-25/h9-19,23,32H,5-8,20-22H2,1-4H3,(H,37,41)(H,36,38,39)
InChIKey	LMQUOVHQIIEKHP-UHFFFAOYSA-N
XLogP	7.52
TPSA	99.53 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	15
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.81
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661951) is 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(OCCc3ccccc3)c(OCC)c1)C(C(=O)Nc1ccccc1OCC)=C(C)N2.

What is the InChIKey of 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is LMQUOVHQIIEKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4S/c1-5-8-22-45-35-38-34-36-24(4)31(33(41)37-27-16-12-13-17-28(27)42-6-2)32(40(34)39-35)26-18-19-29(30(23-26)43-7-3)44-21-20-25-14-10-9-11-15-25/h9-19,23,32H,5-8,20-22H2,1-4H3,(H,37,41)(H,36,38,39).

What are the key properties of 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 627.81 g/mol, XLogP of 7.52, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).