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

C26H25N3O2S — CID 18866240

IUPAC3-(4-butylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCCCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C26H25N3O2S/c1-3-4-5-18-8-12-20(13-9-18)29-24(28-25(30)21(16-27)26(29)32)23-15-14-22(31-23)19-10-6-17(2)7-11-19/h6-15,24,32H,3-5H2,1-2H3,(H,28,30)
InChIKeyCLVXLHYATDQVFU-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.90
Rot. Bonds6

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

3-(4-butylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866240) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-(4-butylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-(4-butylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18866240
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name3-(4-butylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCCCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C26H25N3O2S/c1-3-4-5-18-8-12-20(13-9-18)29-24(28-25(30)21(16-27)26(29)32)23-15-14-22(31-23)19-10-6-17(2)7-11-19/h6-15,24,32H,3-5H2,1-2H3,(H,28,30)
InChIKeyCLVXLHYATDQVFU-UHFFFAOYSA-N
XLogP5.90
TPSA69.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.90
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-(4-butylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 3-(4-butylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866240) is 3-(4-butylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 3-(4-butylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 3-(4-butylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is CCCCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3ccc(C)cc3)o2)cc1.
What is the InChIKey of 3-(4-butylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is CLVXLHYATDQVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-3-4-5-18-8-12-20(13-9-18)29-24(28-25(30)21(16-27)26(29)32)23-15-14-22(31-23)19-10-6-17(2)7-11-19/h6-15,24,32H,3-5H2,1-2H3,(H,28,30).
What are the key properties of 3-(4-butylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
3-(4-butylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 443.57 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).