2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid

C21H24F4N4O5 — CID 54677590

IUPAC2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CCC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23FN4O3.C2HF3O2/c1-11-4-9-14(23(11)2)17-22-15(16(25)19(27)24(17)3)18(26)21-10-12-5-7-13(20)8-6-12;3-2(4,5)1(6)7/h5-8,11,14,25H,4,9-10H2,1-3H3,(H,21,26);(H,6,7)
InChIKeyWSHVIHYZKLPDFG-UHFFFAOYSA-N
MW488.44 g/mol
LogP2.34
Rot. Bonds4

About 2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid

2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 54677590) has the molecular formula C21H24F4N4O5 and a molecular weight of 488.44 g/mol. Its IUPAC name is 2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID54677590
Molecular FormulaC21H24F4N4O5
Molecular Weight488.44 g/mol
Exact Mass488.17
IUPAC Name2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CCC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23FN4O3.C2HF3O2/c1-11-4-9-14(23(11)2)17-22-15(16(25)19(27)24(17)3)18(26)21-10-12-5-7-13(20)8-6-12;3-2(4,5)1(6)7/h5-8,11,14,25H,4,9-10H2,1-3H3,(H,21,26);(H,6,7)
InChIKeyWSHVIHYZKLPDFG-UHFFFAOYSA-N
XLogP2.34
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 54677494
2-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 146000243
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S)-5-methylpyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide
CID 54677637
3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid
CID 54711986
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfanylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide
CID 87538420
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-3,4-dihydro-2H-quinolin-2-yl)-6-oxopyrimidine-4-carboxamide
CID 54703351
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S)-3-methylpyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide
CID 54677635
N-[(3-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 54677524
2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride
CID 54677543
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]pyrimidine-4-carboxamide
CID 54712010
tert-butyl (2S,4R)-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 54677600
2-(2-benzamidopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 122610194

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 54677590) is 2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid is CC1CCC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WSHVIHYZKLPDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3.C2HF3O2/c1-11-4-9-14(23(11)2)17-22-15(16(25)19(27)24(17)3)18(26)21-10-12-5-7-13(20)8-6-12;3-2(4,5)1(6)7/h5-8,11,14,25H,4,9-10H2,1-3H3,(H,21,26);(H,6,7).
What are the key properties of 2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 488.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54677590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).