6-butyl-5-(3-ethoxyphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-one

C37H43N5O3S — CID 20717654

About 6-butyl-5-(3-ethoxyphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-one

6-butyl-5-(3-ethoxyphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 20717654) has the molecular formula C37H43N5O3S and a molecular weight of 637.85 g/mol. Its IUPAC name is 6-butyl-5-(3-ethoxyphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-butyl-5-(3-ethoxyphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 20717654
• Molecular Formula: C37H43N5O3S
• Molecular Weight: 637.85 g/mol
• Exact Mass: 637.31
• IUPAC Name: 6-butyl-5-(3-ethoxyphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: CCCCc1c(-c2cccc(OCC)c2)nc2n(c1=O)N=C(c1ccccc1SC)/C2=N/c1ccc(N(CC)CCOC)cc1C
• InChI: InChI=1S/C37H43N5O3S/c1-7-10-16-30-33(26-14-13-15-28(24-26)45-9-3)39-36-35(34(40-42(36)37(30)43)29-17-11-12-18-32(29)46-6)38-31-20-19-27(23-25(31)4)41(8-2)21-22-44-5/h11-15,17-20,23-24H,7-10,16,21-22H2,1-6H3/b38-35-
• InChIKey: DDSVXZYICCRRHY-DIGXQUICSA-N
• XLogP: 7.54
• TPSA: 81.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.85
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(3-ethoxyphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 6-butyl-5-(3-ethoxyphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-one (CID 20717654) is 6-butyl-5-(3-ethoxyphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 6-butyl-5-(3-ethoxyphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 6-butyl-5-(3-ethoxyphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-one is CCCCc1c(-c2cccc(OCC)c2)nc2n(c1=O)N=C(c1ccccc1SC)/C2=N/c1ccc(N(CC)CCOC)cc1C.

What is the InChIKey of 6-butyl-5-(3-ethoxyphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is DDSVXZYICCRRHY-DIGXQUICSA-N. The full InChI is InChI=1S/C37H43N5O3S/c1-7-10-16-30-33(26-14-13-15-28(24-26)45-9-3)39-36-35(34(40-42(36)37(30)43)29-17-11-12-18-32(29)46-6)38-31-20-19-27(23-25(31)4)41(8-2)21-22-44-5/h11-15,17-20,23-24H,7-10,16,21-22H2,1-6H3/b38-35-.

What are the key properties of 6-butyl-5-(3-ethoxyphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-one?

6-butyl-5-(3-ethoxyphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 637.85 g/mol, XLogP of 7.54, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-5-(3-ethoxyphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 20717654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).