ethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H19FN2O3S — CID 42645939

IUPACethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Sc2cccc(F)c2)cc1
InChIInChI=1S/C20H19FN2O3S/c1-3-26-19(24)17-12(2)22-20(25)23-18(17)13-7-9-15(10-8-13)27-16-6-4-5-14(21)11-16/h4-11,18H,3H2,1-2H3,(H2,22,23,25)
InChIKeyHWYOIKPUQSWUPA-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.17
Rot. Bonds5

About ethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42645939) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42645939
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Nameethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Sc2cccc(F)c2)cc1
InChIInChI=1S/C20H19FN2O3S/c1-3-26-19(24)17-12(2)22-20(25)23-18(17)13-7-9-15(10-8-13)27-16-6-4-5-14(21)11-16/h4-11,18H,3H2,1-2H3,(H2,22,23,25)
InChIKeyHWYOIKPUQSWUPA-UHFFFAOYSA-N
XLogP4.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
propyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855386
2-methylsulfanylethyl (4R)-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112428
ethyl 4-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102414677
ethyl (4R)-4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7584002
ethyl (4S)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691118
benzyl (4R)-6-methyl-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1309755
2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7105864
ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 163121665
2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7028692
ethyl 6-[(3-fluoroanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46255787
ethyl 4-[4-(2-hydroxyethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23928066

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42645939) is ethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Sc2cccc(F)c2)cc1.
What is the InChIKey of ethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HWYOIKPUQSWUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-3-26-19(24)17-12(2)22-20(25)23-18(17)13-7-9-15(10-8-13)27-16-6-4-5-14(21)11-16/h4-11,18H,3H2,1-2H3,(H2,22,23,25).
What are the key properties of ethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-fluorophenyl)sulfanylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42645939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).