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

C19H19ClF2N4O4 — CID 54733209

IUPAC2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C
InChIInChI=1S/C19H19ClF2N4O4/c1-9(27)26-8-11(21)6-14(26)17-24-15(16(28)19(30)25(17)2)18(29)23-7-10-3-4-13(22)12(20)5-10/h3-5,11,14,28H,6-8H2,1-2H3,(H,23,29)/t11-,14-/m0/s1
InChIKeyNYTDLCMIWTXHQU-FZMZJTMJSA-N
MW440.83 g/mol
LogP1.84
Rot. Bonds4

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

2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54733209) has the molecular formula C19H19ClF2N4O4 and a molecular weight of 440.83 g/mol. Its IUPAC name is 2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-fluorophenyl)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-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54733209
Molecular FormulaC19H19ClF2N4O4
Molecular Weight440.83 g/mol
Exact Mass440.11
IUPAC Name2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C
InChIInChI=1S/C19H19ClF2N4O4/c1-9(27)26-8-11(21)6-14(26)17-24-15(16(28)19(30)25(17)2)18(29)23-7-10-3-4-13(22)12(20)5-10/h3-5,11,14,28H,6-8H2,1-2H3,(H,23,29)/t11-,14-/m0/s1
InChIKeyNYTDLCMIWTXHQU-FZMZJTMJSA-N
XLogP1.84
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-Me-pyrimidone deriv., 24
CID 54677473
2-(4-acetyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677537
2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54677551
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-2-piperidyl)-6-oxo-pyrimidine-4-carboxamide
CID 54677580
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677593
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677595
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-methanesulfonamido-1-methylpyrrolidin-2-yl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677619
2-[(2S,4S)-4-fluoro-1-methyl-pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54677623
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpyrrolidin-2-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54678776
9-(dimethylamino)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 54682231
9-[acetyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 54682238
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-pyrrolidin-1-yl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 54682262

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-fluorophenyl)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-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54733209) is 2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is CC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)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-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is NYTDLCMIWTXHQU-FZMZJTMJSA-N. The full InChI is InChI=1S/C19H19ClF2N4O4/c1-9(27)26-8-11(21)6-14(26)17-24-15(16(28)19(30)25(17)2)18(29)23-7-10-3-4-13(22)12(20)5-10/h3-5,11,14,28H,6-8H2,1-2H3,(H,23,29)/t11-,14-/m0/s1.
What are the key properties of 2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
2-[(2S,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]-N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 440.83 g/mol, XLogP of 1.84, 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-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54733209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).