2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

C20H22ClFN4O4 — CID 54733197

IUPAC2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)n1C
InChIInChI=1S/C20H22ClFN4O4/c1-10-4-5-12(6-14(10)21)8-23-19(29)16-17(28)20(30)25(3)18(24-16)15-7-13(22)9-26(15)11(2)27/h4-6,13,15,28H,7-9H2,1-3H3,(H,23,29)/t13-,15-/m0/s1
InChIKeyOJSHOMJTWMYBRH-ZFWWWQNUSA-N
MW436.87 g/mol
LogP2.01
Rot. Bonds4

About 2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54733197) has the molecular formula C20H22ClFN4O4 and a molecular weight of 436.87 g/mol. Its IUPAC name is 2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54733197
Molecular FormulaC20H22ClFN4O4
Molecular Weight436.87 g/mol
Exact Mass436.13
IUPAC Name2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)n1C
InChIInChI=1S/C20H22ClFN4O4/c1-10-4-5-12(6-14(10)21)8-23-19(29)16-17(28)20(30)25(3)18(24-16)15-7-13(22)9-26(15)11(2)27/h4-6,13,15,28H,7-9H2,1-3H3,(H,23,29)/t13-,15-/m0/s1
InChIKeyOJSHOMJTWMYBRH-ZFWWWQNUSA-N
XLogP2.01
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54733197) is 2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is CC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)n1C.
What is the InChIKey of 2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is OJSHOMJTWMYBRH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H22ClFN4O4/c1-10-4-5-12(6-14(10)21)8-23-19(29)16-17(28)20(30)25(3)18(24-16)15-7-13(22)9-26(15)11(2)27/h4-6,13,15,28H,7-9H2,1-3H3,(H,23,29)/t13-,15-/m0/s1.
What are the key properties of 2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 436.87 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54733197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).