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

C20H24FN5O4 — CID 54677621

IUPAC2-[(2S,4S)-4-acetamido-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCC(=O)N[C@H]1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1
InChIInChI=1S/C20H24FN5O4/c1-11(27)23-14-8-15(25(2)10-14)18-24-16(17(28)20(30)26(18)3)19(29)22-9-12-4-6-13(21)7-5-12/h4-7,14-15,28H,8-10H2,1-3H3,(H,22,29)(H,23,27)/t14-,15-/m0/s1
InChIKeyOMKREFWTGHIBIS-GJZGRUSLSA-N
MW417.44 g/mol
LogP0.44
Rot. Bonds5

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

2-[(2S,4S)-4-acetamido-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54677621) has the molecular formula C20H24FN5O4 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[(2S,4S)-4-acetamido-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,4S)-4-acetamido-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54677621
Molecular FormulaC20H24FN5O4
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name2-[(2S,4S)-4-acetamido-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCC(=O)N[C@H]1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1
InChIInChI=1S/C20H24FN5O4/c1-11(27)23-14-8-15(25(2)10-14)18-24-16(17(28)20(30)26(18)3)19(29)22-9-12-4-6-13(21)7-5-12/h4-7,14-15,28H,8-10H2,1-3H3,(H,22,29)(H,23,27)/t14-,15-/m0/s1
InChIKeyOMKREFWTGHIBIS-GJZGRUSLSA-N
XLogP0.44
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-acetamido-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[(2S,4S)-4-acetamido-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54677621) is 2-[(2S,4S)-4-acetamido-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2S,4S)-4-acetamido-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2S,4S)-4-acetamido-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is CC(=O)N[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,4S)-4-acetamido-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is OMKREFWTGHIBIS-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H24FN5O4/c1-11(27)23-14-8-15(25(2)10-14)18-24-16(17(28)20(30)26(18)3)19(29)22-9-12-4-6-13(21)7-5-12/h4-7,14-15,28H,8-10H2,1-3H3,(H,22,29)(H,23,27)/t14-,15-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-acetamido-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
2-[(2S,4S)-4-acetamido-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-acetamido-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54677621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).