[5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate

C17H18ClFN2O6S — CID 134261510

IUPAC[5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate
SMILESCC(=O)OCn1cc(-c2cccc(F)c2Cl)c(=O)n(C(C)CS(C)(=O)=O)c1=O
InChIInChI=1S/C17H18ClFN2O6S/c1-10(8-28(3,25)26)21-16(23)13(12-5-4-6-14(19)15(12)18)7-20(17(21)24)9-27-11(2)22/h4-7,10H,8-9H2,1-3H3
InChIKeyYGUADLMBWNOSFM-UHFFFAOYSA-N
MW432.86 g/mol
LogP1.60
Rot. Bonds6

About [5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate

[5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate (PubChem CID 134261510) has the molecular formula C17H18ClFN2O6S and a molecular weight of 432.86 g/mol. Its IUPAC name is [5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate.

Molecular Properties

Compound Name[5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate
PubChem CID134261510
Molecular FormulaC17H18ClFN2O6S
Molecular Weight432.86 g/mol
Exact Mass432.06
IUPAC Name[5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate
SMILESCC(=O)OCn1cc(-c2cccc(F)c2Cl)c(=O)n(C(C)CS(C)(=O)=O)c1=O
InChIInChI=1S/C17H18ClFN2O6S/c1-10(8-28(3,25)26)21-16(23)13(12-5-4-6-14(19)15(12)18)7-20(17(21)24)9-27-11(2)22/h4-7,10H,8-9H2,1-3H3
InChIKeyYGUADLMBWNOSFM-UHFFFAOYSA-N
XLogP1.60
TPSA104.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate
CID 134261784
2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid
CID 121437310
2-[5-(2-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid
CID 134261752
methyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
CID 141498798
5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione
CID 121445951
5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-1H-pyrimidine-2,4-dione
CID 121437299
5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2R)-1-methylsulfinylpropan-2-yl]pyrimidine-2,4-dione
CID 146573951
5-[[2-[5-(2-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetyl]amino]-N-pyridin-2-yl-2,3-dihydro-1H-indene-2-carboxamide
CID 155112497
2-[5-(2-chloro-3-fluorophenyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]-N-[(2R)-6'-oxospiro[1,3-dihydroindene-2,5'-7H-cyclopenta[b]pyridine]-5-yl]acetamide
CID 157264130
3-[(2R)-2-amino-4-methylpentyl]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione
CID 58665138
5-(2-chloro-3-fluorophenyl)-1-[2-[(2S)-2-methyl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione
CID 134261764
2-[5-(2-chloro-3-fluorophenyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid
CID 121437302

Frequently Asked Questions

What is the IUPAC name of [5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate?
The IUPAC name of [5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate (CID 134261510) is [5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate.
What is the SMILES notation for [5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate?
The canonical SMILES for [5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate is CC(=O)OCn1cc(-c2cccc(F)c2Cl)c(=O)n(C(C)CS(C)(=O)=O)c1=O.
What is the InChIKey of [5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate?
The InChIKey is YGUADLMBWNOSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O6S/c1-10(8-28(3,25)26)21-16(23)13(12-5-4-6-14(19)15(12)18)7-20(17(21)24)9-27-11(2)22/h4-7,10H,8-9H2,1-3H3.
What are the key properties of [5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate?
[5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate has a molecular weight of 432.86 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate is sourced from PubChem (CID 134261510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).