4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile

C27H31N5O4S — CID 162679157

About 4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile (PubChem CID 162679157) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
• PubChem CID: 162679157
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: 4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
• SMILES: COc1ccc(-c2nc(SCCC(C)C)nc(N/N=C\c3cc(OC)c(OC)c(OC)c3)c2C#N)cc1
• InChI: InChI=1S/C27H31N5O4S/c1-17(2)11-12-37-27-30-24(19-7-9-20(33-3)10-8-19)21(15-28)26(31-27)32-29-16-18-13-22(34-4)25(36-6)23(14-18)35-5/h7-10,13-14,16-17H,11-12H2,1-6H3,(H,30,31,32)/b29-16-
• InChIKey: FKNTYSVEUCJLIH-MWLSYYOVSA-N
• XLogP: 5.63
• TPSA: 110.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile?

The IUPAC name of 4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile (CID 162679157) is 4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile is COc1ccc(-c2nc(SCCC(C)C)nc(N/N=C\c3cc(OC)c(OC)c(OC)c3)c2C#N)cc1.

What is the InChIKey of 4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile?

The InChIKey is FKNTYSVEUCJLIH-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-17(2)11-12-37-27-30-24(19-7-9-20(33-3)10-8-19)21(15-28)26(31-27)32-29-16-18-13-22(34-4)25(36-6)23(14-18)35-5/h7-10,13-14,16-17H,11-12H2,1-6H3,(H,30,31,32)/b29-16-.

What are the key properties of 4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile?

4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile has a molecular weight of 521.64 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 162679157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).