1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid

C20H18N2O3S2 — CID 69220565

IUPAC1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid
SMILESCSc1ccccc1-c1nc(SC)c(C(=O)O)c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C20H18N2O3S2/c1-12-8-10-13(11-9-12)22-17(14-6-4-5-7-15(14)26-2)21-18(27-3)16(19(22)23)20(24)25/h4-11H,1-3H3,(H,24,25)
InChIKeyFLVFGLPSYNYKFQ-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.35
Rot. Bonds5

About 1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid

1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid (PubChem CID 69220565) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid
PubChem CID69220565
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Name1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid
SMILESCSc1ccccc1-c1nc(SC)c(C(=O)O)c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C20H18N2O3S2/c1-12-8-10-13(11-9-12)22-17(14-6-4-5-7-15(14)26-2)21-18(27-3)16(19(22)23)20(24)25/h4-11H,1-3H3,(H,24,25)
InChIKeyFLVFGLPSYNYKFQ-UHFFFAOYSA-N
XLogP4.35
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid (CID 69220565) is 1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid is CSc1ccccc1-c1nc(SC)c(C(=O)O)c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid?
The InChIKey is FLVFGLPSYNYKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c1-12-8-10-13(11-9-12)22-17(14-6-4-5-7-15(14)26-2)21-18(27-3)16(19(22)23)20(24)25/h4-11H,1-3H3,(H,24,25).
What are the key properties of 1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid?
1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid has a molecular weight of 398.51 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 69220565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).