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

C18H20F2N4O3 — CID 54677623

IUPAC2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCN1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C18H20F2N4O3/c1-23-9-12(20)7-13(23)16-22-14(15(25)18(27)24(16)2)17(26)21-8-10-3-5-11(19)6-4-10/h3-6,12-13,25H,7-9H2,1-2H3,(H,21,26)/t12-,13-/m0/s1
InChIKeyMBSMKNIEBKYDJI-STQMWFEESA-N
MW378.38 g/mol
LogP1.27
Rot. Bonds4

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

2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54677623) has the molecular formula C18H20F2N4O3 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54677623
Molecular FormulaC18H20F2N4O3
Molecular Weight378.38 g/mol
Exact Mass378.15
IUPAC Name2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCN1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C18H20F2N4O3/c1-23-9-12(20)7-13(23)16-22-14(15(25)18(27)24(16)2)17(26)21-8-10-3-5-11(19)6-4-10/h3-6,12-13,25H,7-9H2,1-2H3,(H,21,26)/t12-,13-/m0/s1
InChIKeyMBSMKNIEBKYDJI-STQMWFEESA-N
XLogP1.27
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.27
H-Bond Donors ≤ 52
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]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54677623) is 2-[(2S,4S)-4-fluoro-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-fluoro-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is CN1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.
What is the InChIKey of 2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is MBSMKNIEBKYDJI-STQMWFEESA-N. The full InChI is InChI=1S/C18H20F2N4O3/c1-23-9-12(20)7-13(23)16-22-14(15(25)18(27)24(16)2)17(26)21-8-10-3-5-11(19)6-4-10/h3-6,12-13,25H,7-9H2,1-2H3,(H,21,26)/t12-,13-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 378.38 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 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]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54677623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).