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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Related Compounds

2-[5-(3,4-Dichlorophenyl)furan-2-yl]-4-hydroxy-1-phenyl-6-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3889599
Pyrimidine-5-carbonitrile, 2-furan-2-yl-6-mercapto-4-oxo-1-phenyl-1,2,3,4-tetrahydro-
CID 3157044
2-(2-Furanyl)-4-mercapto-3-(4-methylphenyl)-6-oxo-1,2-dihydropyrimidine-5-carbonitrile
CID 4648501
2-[5-(2,5-Dichlorophenyl)furan-2-yl]-4-oxo-1-phenyl-6-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 3289988
US9290457, Example 1.35
CID 124081315
(2Z)-2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 2919046
2-(Furan-2-yl)-1-(2-methylphenyl)-4-oxo-6-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 3158791
5-(4-cyanophenyl)-N-(3-methylphenyl)furan-2-carboxamide
CID 24778289
2-[4-(3-acetamidophenyl)phenyl]-N-(furan-2-ylmethyl)acetamide
CID 90681433
2-(Furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3158796
2-[5-(3-Chlorophenyl)furan-2-yl]-4-oxo-1-phenyl-6-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 3749078
2-[5-(2-Chlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3779671

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).