2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one

C19H21F2N3O3 — CID 58136293

IUPAC2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one
SMILESCN1C[C@@H](F)C[C@H]1c1nc(C(=O)CCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C19H21F2N3O3/c1-23-10-13(21)9-14(23)18-22-16(17(26)19(27)24(18)2)15(25)8-5-11-3-6-12(20)7-4-11/h3-4,6-7,13-14,26H,5,8-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyLJNWCWQFCZTURY-KBPBESRZSA-N
MW377.39 g/mol
LogP2.16
Rot. Bonds5

About 2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one

2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one (PubChem CID 58136293) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one
PubChem CID58136293
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one
SMILESCN1C[C@@H](F)C[C@H]1c1nc(C(=O)CCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C19H21F2N3O3/c1-23-10-13(21)9-14(23)18-22-16(17(26)19(27)24(18)2)15(25)8-5-11-3-6-12(20)7-4-11/h3-4,6-7,13-14,26H,5,8-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyLJNWCWQFCZTURY-KBPBESRZSA-N
XLogP2.16
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one?
The IUPAC name of 2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one (CID 58136293) is 2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one is CN1C[C@@H](F)C[C@H]1c1nc(C(=O)CCc2ccc(F)cc2)c(O)c(=O)n1C.
What is the InChIKey of 2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one?
The InChIKey is LJNWCWQFCZTURY-KBPBESRZSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c1-23-10-13(21)9-14(23)18-22-16(17(26)19(27)24(18)2)15(25)8-5-11-3-6-12(20)7-4-11/h3-4,6-7,13-14,26H,5,8-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one?
2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one has a molecular weight of 377.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one is sourced from PubChem (CID 58136293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).