[(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate

C19H21FN2O4 — CID 3011515

IUPAC[(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@]1(F)Cn1cc(C)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H21FN2O4/c1-13-9-21(12-19(20)8-16(19)11-26-14(2)23)18(25)22(17(13)24)10-15-6-4-3-5-7-15/h3-7,9,16H,8,10-12H2,1-2H3/t16-,19+/m0/s1
InChIKeyITKMMGQSTLQKEM-QFBILLFUSA-N
MW360.39 g/mol
LogP1.66
Rot. Bonds6

About [(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate

[(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate (PubChem CID 3011515) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is [(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate
PubChem CID3011515
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Name[(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@]1(F)Cn1cc(C)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H21FN2O4/c1-13-9-21(12-19(20)8-16(19)11-26-14(2)23)18(25)22(17(13)24)10-15-6-4-3-5-7-15/h3-7,9,16H,8,10-12H2,1-2H3/t16-,19+/m0/s1
InChIKeyITKMMGQSTLQKEM-QFBILLFUSA-N
XLogP1.66
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The IUPAC name of [(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate (CID 3011515) is [(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate.
What is the SMILES notation for [(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The canonical SMILES for [(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate is CC(=O)OC[C@@H]1C[C@@]1(F)Cn1cc(C)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of [(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The InChIKey is ITKMMGQSTLQKEM-QFBILLFUSA-N. The full InChI is InChI=1S/C19H21FN2O4/c1-13-9-21(12-19(20)8-16(19)11-26-14(2)23)18(25)22(17(13)24)10-15-6-4-3-5-7-15/h3-7,9,16H,8,10-12H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of [(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
[(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate has a molecular weight of 360.39 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate is sourced from PubChem (CID 3011515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).