3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C23H19N3O2S — CID 18866140

IUPAC3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1ccc(-c2ccc(C3NC(=O)C(C#N)=C(S)N3c3cccc(C)c3)o2)cc1
InChIInChI=1S/C23H19N3O2S/c1-14-6-8-16(9-7-14)19-10-11-20(28-19)21-25-22(27)18(13-24)23(29)26(21)17-5-3-4-15(2)12-17/h3-12,21,29H,1-2H3,(H,25,27)
InChIKeyPMTCRTHEIDFEDQ-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.86
Rot. Bonds3

About 3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866140) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18866140
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1ccc(-c2ccc(C3NC(=O)C(C#N)=C(S)N3c3cccc(C)c3)o2)cc1
InChIInChI=1S/C23H19N3O2S/c1-14-6-8-16(9-7-14)19-10-11-20(28-19)21-25-22(27)18(13-24)23(29)26(21)17-5-3-4-15(2)12-17/h3-12,21,29H,1-2H3,(H,25,27)
InChIKeyPMTCRTHEIDFEDQ-UHFFFAOYSA-N
XLogP4.86
TPSA69.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866140) is 3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is Cc1ccc(-c2ccc(C3NC(=O)C(C#N)=C(S)N3c3cccc(C)c3)o2)cc1.
What is the InChIKey of 3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is PMTCRTHEIDFEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-14-6-8-16(9-7-14)19-10-11-20(28-19)21-25-22(27)18(13-24)23(29)26(21)17-5-3-4-15(2)12-17/h3-12,21,29H,1-2H3,(H,25,27).
What are the key properties of 3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 401.49 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).