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

C17H18ClFN2O5 — CID 134261784

IUPAC[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate
SMILESCOC[C@H](C)n1c(=O)c(-c2cccc(F)c2Cl)cn(COC(C)=O)c1=O
InChIInChI=1S/C17H18ClFN2O5/c1-10(8-25-3)21-16(23)13(12-5-4-6-14(19)15(12)18)7-20(17(21)24)9-26-11(2)22/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyVULZNNLGCZEHFD-JTQLQIEISA-N
MW384.79 g/mol
LogP2.20
Rot. Bonds6

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

[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate (PubChem CID 134261784) has the molecular formula C17H18ClFN2O5 and a molecular weight of 384.79 g/mol. Its IUPAC name is [5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate.

Molecular Properties

Compound Name[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate
PubChem CID134261784
Molecular FormulaC17H18ClFN2O5
Molecular Weight384.79 g/mol
Exact Mass384.09
IUPAC Name[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate
SMILESCOC[C@H](C)n1c(=O)c(-c2cccc(F)c2Cl)cn(COC(C)=O)c1=O
InChIInChI=1S/C17H18ClFN2O5/c1-10(8-25-3)21-16(23)13(12-5-4-6-14(19)15(12)18)7-20(17(21)24)9-26-11(2)22/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyVULZNNLGCZEHFD-JTQLQIEISA-N
XLogP2.20
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
[5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate
CID 134261510
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-[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
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)-3-[(2S)-1-methylsulfonylpropan-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 121446045
3-[(2R)-2-amino-4-methylpentyl]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione
CID 58665138
[5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate
CID 134261548
2-[5-(5-chloro-2-methoxyphenyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetic acid
CID 134261744

Frequently Asked Questions

What is the IUPAC name of [5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate?
The IUPAC name of [5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate (CID 134261784) is [5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate.
What is the SMILES notation for [5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate?
The canonical SMILES for [5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate is COC[C@H](C)n1c(=O)c(-c2cccc(F)c2Cl)cn(COC(C)=O)c1=O.
What is the InChIKey of [5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate?
The InChIKey is VULZNNLGCZEHFD-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18ClFN2O5/c1-10(8-25-3)21-16(23)13(12-5-4-6-14(19)15(12)18)7-20(17(21)24)9-26-11(2)22/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of [5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate?
[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate has a molecular weight of 384.79 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate is sourced from PubChem (CID 134261784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).