2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C21H21N3O3S — CID 3158794

About 2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 3158794) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• PubChem CID: 3158794
• Molecular Formula: C21H21N3O3S
• Molecular Weight: 395.48 g/mol
• Exact Mass: 395.13
• IUPAC Name: 2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• SMILES: CCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc(C)c2)cc1OC
• InChI: InChI=1S/C21H21N3O3S/c1-4-27-17-9-8-14(11-18(17)26-3)19-23-20(25)16(12-22)21(28)24(19)15-7-5-6-13(2)10-15/h5-11,19,28H,4H2,1-3H3,(H,23,25)
• InChIKey: YXTAEVFPCWHSAU-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 74.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.48
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 3158794) is 2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

What is the SMILES notation for 2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The canonical SMILES for 2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is CCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc(C)c2)cc1OC.

What is the InChIKey of 2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The InChIKey is YXTAEVFPCWHSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-4-27-17-9-8-14(11-18(17)26-3)19-23-20(25)16(12-22)21(28)24(19)15-7-5-6-13(2)10-15/h5-11,19,28H,4H2,1-3H3,(H,23,25).

What are the key properties of 2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 395.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 3158794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).