2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

C20H25FN4O4 — CID 54677615

IUPAC2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCCO[C@@H]1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1
InChIInChI=1S/C20H25FN4O4/c1-4-29-14-9-15(24(2)11-14)18-23-16(17(26)20(28)25(18)3)19(27)22-10-12-5-7-13(21)8-6-12/h5-8,14-15,26H,4,9-11H2,1-3H3,(H,22,27)/t14-,15+/m1/s1
InChIKeyPXMWUCLOPAIDAY-CABCVRRESA-N
MW404.44 g/mol
LogP1.34
Rot. Bonds6

About 2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54677615) has the molecular formula C20H25FN4O4 and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54677615
Molecular FormulaC20H25FN4O4
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC Name2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCCO[C@@H]1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1
InChIInChI=1S/C20H25FN4O4/c1-4-29-14-9-15(24(2)11-14)18-23-16(17(26)20(28)25(18)3)19(27)22-10-12-5-7-13(21)8-6-12/h5-8,14-15,26H,4,9-11H2,1-3H3,(H,22,27)/t14-,15+/m1/s1
InChIKeyPXMWUCLOPAIDAY-CABCVRRESA-N
XLogP1.34
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54677615) is 2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is CCO[C@@H]1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1.
What is the InChIKey of 2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is PXMWUCLOPAIDAY-CABCVRRESA-N. The full InChI is InChI=1S/C20H25FN4O4/c1-4-29-14-9-15(24(2)11-14)18-23-16(17(26)20(28)25(18)3)19(27)22-10-12-5-7-13(21)8-6-12/h5-8,14-15,26H,4,9-11H2,1-3H3,(H,22,27)/t14-,15+/m1/s1.
What are the key properties of 2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 404.44 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54677615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).