2-(4-tert-butylphenyl)-3-(2,5-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C23H25N3OS — CID 18866280

IUPAC2-(4-tert-butylphenyl)-3-(2,5-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1ccc(C)c(N2C(S)=C(C#N)C(=O)NC2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H25N3OS/c1-14-6-7-15(2)19(12-14)26-20(25-21(27)18(13-24)22(26)28)16-8-10-17(11-9-16)23(3,4)5/h6-12,20,28H,1-5H3,(H,25,27)
InChIKeyFXUUQAJCBLJKFC-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.90
Rot. Bonds2

About 2-(4-tert-butylphenyl)-3-(2,5-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

2-(4-tert-butylphenyl)-3-(2,5-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866280) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-(2,5-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-(2,5-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18866280
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name2-(4-tert-butylphenyl)-3-(2,5-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1ccc(C)c(N2C(S)=C(C#N)C(=O)NC2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H25N3OS/c1-14-6-7-15(2)19(12-14)26-20(25-21(27)18(13-24)22(26)28)16-8-10-17(11-9-16)23(3,4)5/h6-12,20,28H,1-5H3,(H,25,27)
InChIKeyFXUUQAJCBLJKFC-UHFFFAOYSA-N
XLogP4.90
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-tert-butylphenyl)-3-(2,5-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-3-(2,5-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866280) is 2-(4-tert-butylphenyl)-3-(2,5-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-(2,5-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-(2,5-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is Cc1ccc(C)c(N2C(S)=C(C#N)C(=O)NC2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-(2,5-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is FXUUQAJCBLJKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-14-6-7-15(2)19(12-14)26-20(25-21(27)18(13-24)22(26)28)16-8-10-17(11-9-16)23(3,4)5/h6-12,20,28H,1-5H3,(H,25,27).
What are the key properties of 2-(4-tert-butylphenyl)-3-(2,5-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-(4-tert-butylphenyl)-3-(2,5-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 391.54 g/mol, XLogP of 4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-(2,5-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).