2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide

C23H27FN4O6 — CID 58136281

IUPAC2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCOc1cc(F)ccc1CCC(=O)c1nc([C@@H]2CCCN2C(=O)C(=O)N(C)C)n(C)c(=O)c1O
InChIInChI=1S/C23H27FN4O6/c1-26(2)22(32)23(33)28-11-5-6-15(28)20-25-18(19(30)21(31)27(20)3)16(29)10-8-13-7-9-14(24)12-17(13)34-4/h7,9,12,15,30H,5-6,8,10-11H2,1-4H3/t15-/m0/s1
InChIKeyXLBYMQZIVYPTEM-HNNXBMFYSA-N
MW474.49 g/mol
LogP1.20
Rot. Bonds6

About 2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide

2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 58136281) has the molecular formula C23H27FN4O6 and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID58136281
Molecular FormulaC23H27FN4O6
Molecular Weight474.49 g/mol
Exact Mass474.19
IUPAC Name2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCOc1cc(F)ccc1CCC(=O)c1nc([C@@H]2CCCN2C(=O)C(=O)N(C)C)n(C)c(=O)c1O
InChIInChI=1S/C23H27FN4O6/c1-26(2)22(32)23(33)28-11-5-6-15(28)20-25-18(19(30)21(31)27(20)3)16(29)10-8-13-7-9-14(24)12-17(13)34-4/h7,9,12,15,30H,5-6,8,10-11H2,1-4H3/t15-/m0/s1
InChIKeyXLBYMQZIVYPTEM-HNNXBMFYSA-N
XLogP1.20
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide (CID 58136281) is 2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide is COc1cc(F)ccc1CCC(=O)c1nc([C@@H]2CCCN2C(=O)C(=O)N(C)C)n(C)c(=O)c1O.
What is the InChIKey of 2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is XLBYMQZIVYPTEM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27FN4O6/c1-26(2)22(32)23(33)28-11-5-6-15(28)20-25-18(19(30)21(31)27(20)3)16(29)10-8-13-7-9-14(24)12-17(13)34-4/h7,9,12,15,30H,5-6,8,10-11H2,1-4H3/t15-/m0/s1.
What are the key properties of 2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide?
2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 474.49 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 58136281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).