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

C21H21N3O3S — CID 3158794

IUPAC2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc(C)c2)cc1OC
InChIInChI=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)
InChIKeyYXTAEVFPCWHSAU-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.70
Rot. Bonds5

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 Name2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID3158794
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc(C)c2)cc1OC
InChIInChI=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)
InChIKeyYXTAEVFPCWHSAU-UHFFFAOYSA-N
XLogP3.70
TPSA74.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).