2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid

C16H16ClFN2O5 — CID 121437310

IUPAC2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid
SMILESCOC[C@H](C)n1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)O)c1=O
InChIInChI=1S/C16H16ClFN2O5/c1-9(8-25-2)20-15(23)11(6-19(16(20)24)7-13(21)22)10-4-3-5-12(18)14(10)17/h3-6,9H,7-8H2,1-2H3,(H,21,22)/t9-/m0/s1
InChIKeyFRAXAEKAWJJWJH-VIFPVBQESA-N
MW370.76 g/mol
LogP1.76
Rot. Bonds6

About 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid

2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid (PubChem CID 121437310) has the molecular formula C16H16ClFN2O5 and a molecular weight of 370.76 g/mol. Its IUPAC name is 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid
PubChem CID121437310
Molecular FormulaC16H16ClFN2O5
Molecular Weight370.76 g/mol
Exact Mass370.07
IUPAC Name2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid
SMILESCOC[C@H](C)n1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)O)c1=O
InChIInChI=1S/C16H16ClFN2O5/c1-9(8-25-2)20-15(23)11(6-19(16(20)24)7-13(21)22)10-4-3-5-12(18)14(10)17/h3-6,9H,7-8H2,1-2H3,(H,21,22)/t9-/m0/s1
InChIKeyFRAXAEKAWJJWJH-VIFPVBQESA-N
XLogP1.76
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.76
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(2-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid
CID 134261752
[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate
CID 134261784
methyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
CID 141498798
5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-1H-pyrimidine-2,4-dione
CID 121437299
[5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate
CID 134261510
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-(5-chloro-2-methoxyphenyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetic acid
CID 134261744
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
5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
CID 134261586
5-[[2-[5-(2-chloro-3-methoxyphenyl)-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 146573746
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-(1-methylsulfinylpropan-2-yl)pyrimidine-2,4-dione
CID 146573670
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid (CID 121437310) is 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid is COC[C@H](C)n1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)O)c1=O.
What is the InChIKey of 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The InChIKey is FRAXAEKAWJJWJH-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16ClFN2O5/c1-9(8-25-2)20-15(23)11(6-19(16(20)24)7-13(21)22)10-4-3-5-12(18)14(10)17/h3-6,9H,7-8H2,1-2H3,(H,21,22)/t9-/m0/s1.
What are the key properties of 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid?
2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid has a molecular weight of 370.76 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 121437310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).