4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide

C20H16F3N3O4S — CID 54564555

IUPAC4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide
SMILESCn1c(O)c(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c(=O)n(C)c1=S
InChIInChI=1S/C20H16F3N3O4S/c1-25-17(28)15(18(29)26(2)19(25)31)16(27)24-12-5-9-14(10-6-12)30-13-7-3-11(4-8-13)20(21,22)23/h3-10,28H,1-2H3,(H,24,27)
InChIKeyZSXCTSLSAWRBNP-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.22
Rot. Bonds4

About 4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide

4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide (PubChem CID 54564555) has the molecular formula C20H16F3N3O4S and a molecular weight of 451.43 g/mol. Its IUPAC name is 4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide
PubChem CID54564555
Molecular FormulaC20H16F3N3O4S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC Name4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide
SMILESCn1c(O)c(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c(=O)n(C)c1=S
InChIInChI=1S/C20H16F3N3O4S/c1-25-17(28)15(18(29)26(2)19(25)31)16(27)24-12-5-9-14(10-6-12)30-13-7-3-11(4-8-13)20(21,22)23/h3-10,28H,1-2H3,(H,24,27)
InChIKeyZSXCTSLSAWRBNP-UHFFFAOYSA-N
XLogP4.22
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide
CID 155525113
4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide
CID 155525473
(5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2293553
1,3,8-Trimethyl-5-[4-(trifluoromethoxy)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 163362283
2-(2,4-dioxopyrimidin-1-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 24514679
O-(4-acetamidophenyl) N-[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamothioate
CID 145984636
1-benzyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,2-dihydro-3-pyridinecarboxamide
CID 1478496
1-[5-(4-Fluorophenyl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]pyridin-4-yl]-3-propylurea
CID 117879907
2-(4-((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2h)-ylidene)methyl)phenoxy)-N-(4-fluorophenyl) acetamide
CID 154574284
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea
CID 1137299
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea
CID 1137454
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea
CID 1137455

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide (CID 54564555) is 4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide is Cn1c(O)c(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c(=O)n(C)c1=S.
What is the InChIKey of 4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide?
The InChIKey is ZSXCTSLSAWRBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S/c1-25-17(28)15(18(29)26(2)19(25)31)16(27)24-12-5-9-14(10-6-12)30-13-7-3-11(4-8-13)20(21,22)23/h3-10,28H,1-2H3,(H,24,27).
What are the key properties of 4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide?
4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide has a molecular weight of 451.43 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 54564555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).