2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide

C19H16FN3O2S2 — CID 10287545

IUPAC2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide
SMILESCSc1ccc(-n2c(-c3ccc(F)cc3)nc(SC)c(C(N)=O)c2=O)cc1
InChIInChI=1S/C19H16FN3O2S2/c1-26-14-9-7-13(8-10-14)23-17(11-3-5-12(20)6-4-11)22-18(27-2)15(16(21)24)19(23)25/h3-10H,1-2H3,(H2,21,24)
InChIKeyYSZXTDLSNSLBQK-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.58
Rot. Bonds5

About 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide

2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide (PubChem CID 10287545) has the molecular formula C19H16FN3O2S2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide
PubChem CID10287545
Molecular FormulaC19H16FN3O2S2
Molecular Weight401.49 g/mol
Exact Mass401.07
IUPAC Name2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide
SMILESCSc1ccc(-n2c(-c3ccc(F)cc3)nc(SC)c(C(N)=O)c2=O)cc1
InChIInChI=1S/C19H16FN3O2S2/c1-26-14-9-7-13(8-10-14)23-17(11-3-5-12(20)6-4-11)22-18(27-2)15(16(21)24)19(23)25/h3-10H,1-2H3,(H2,21,24)
InChIKeyYSZXTDLSNSLBQK-UHFFFAOYSA-N
XLogP3.58
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-((4-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(2-(methylthio)phenyl)acetamide
CID 135885967
2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(3-(methylthio)phenyl)acetamide
CID 135952790
Pyrimidin-4-ol, 6-(4-dimethylaminophenylsulfanyl)-2-phenyl-5-trifluoromethyl-
CID 4042048
2-[2-(benzylsulfanyl)-6-oxo-1,6-dihydropyrimidin-4-yl]-N-[3-(methylsulfanyl)phenyl]acetamide
CID 135952658
2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 137246573
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-[5-Cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide
CID 10237925
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
N'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide
CID 15980026
1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide
CID 15980155

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide (CID 10287545) is 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide is CSc1ccc(-n2c(-c3ccc(F)cc3)nc(SC)c(C(N)=O)c2=O)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide?
The InChIKey is YSZXTDLSNSLBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S2/c1-26-14-9-7-13(8-10-14)23-17(11-3-5-12(20)6-4-11)22-18(27-2)15(16(21)24)19(23)25/h3-10H,1-2H3,(H2,21,24).
What are the key properties of 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide?
2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 10287545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).