1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile

C23H23N3OS2 — CID 69219892

IUPAC1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
SMILESCSc1ccc(-c2nc(SC)c(C#N)c(=O)n2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H23N3OS2/c1-23(2,3)16-8-10-17(11-9-16)26-20(15-6-12-18(28-4)13-7-15)25-21(29-5)19(14-24)22(26)27/h6-13H,1-5H3
InChIKeyXVVUYHJHRSDOOM-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.51
Rot. Bonds4

About 1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile

1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile (PubChem CID 69219892) has the molecular formula C23H23N3OS2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
PubChem CID69219892
Molecular FormulaC23H23N3OS2
Molecular Weight421.59 g/mol
Exact Mass421.13
IUPAC Name1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
SMILESCSc1ccc(-c2nc(SC)c(C#N)c(=O)n2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H23N3OS2/c1-23(2,3)16-8-10-17(11-9-16)26-20(15-6-12-18(28-4)13-7-15)25-21(29-5)19(14-24)22(26)27/h6-13H,1-5H3
InChIKeyXVVUYHJHRSDOOM-UHFFFAOYSA-N
XLogP5.51
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 10126966
1-(4-Fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 10215919
4-Methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 10238201
5-Cyano-2-(4-fluorophenyl)-1-[4-(methylthio)phenyl)-4-(methylthio)-6-oxo-1,6-dihydropyrimidine
CID 10309435
1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide
CID 15980155
3-(4-Fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one
CID 59120437
1-(4-Fluorophenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 69219241
4-Methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 69220685
1-(4-Fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile
CID 69221460
1-(4-fluorophenyl)-N'-methyl-6-methylsulfanyl-2-(4-methylsulfanylphenyl)-4-oxopyrimidine-5-carboximidamide
CID 69578601
1-(4-Fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 69681111
1-(4-Fluorophenyl)-2-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
CID 89278930

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile (CID 69219892) is 1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile is CSc1ccc(-c2nc(SC)c(C#N)c(=O)n2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile?
The InChIKey is XVVUYHJHRSDOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS2/c1-23(2,3)16-8-10-17(11-9-16)26-20(15-6-12-18(28-4)13-7-15)25-21(29-5)19(14-24)22(26)27/h6-13H,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile?
1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile has a molecular weight of 421.59 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 69219892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).