2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride

C25H27ClFN5O4 — CID 54677543

IUPAC2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride
SMILESCN1CCN(C(=O)c2ccccc2)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.Cl
InChIInChI=1S/C25H26FN5O4.ClH/c1-29-12-13-31(24(34)17-6-4-3-5-7-17)15-19(29)22-28-20(21(32)25(35)30(22)2)23(33)27-14-16-8-10-18(26)11-9-16;/h3-11,19,32H,12-15H2,1-2H3,(H,27,33);1H
InChIKeyVRNHDXKEULHEDZ-UHFFFAOYSA-N
MW515.97 g/mol
LogP2.11
Rot. Bonds5

About 2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride

2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride (PubChem CID 54677543) has the molecular formula C25H27ClFN5O4 and a molecular weight of 515.97 g/mol. Its IUPAC name is 2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride
PubChem CID54677543
Molecular FormulaC25H27ClFN5O4
Molecular Weight515.97 g/mol
Exact Mass515.17
IUPAC Name2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride
SMILESCN1CCN(C(=O)c2ccccc2)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.Cl
InChIInChI=1S/C25H26FN5O4.ClH/c1-29-12-13-31(24(34)17-6-4-3-5-7-17)15-19(29)22-28-20(21(32)25(35)30(22)2)23(33)27-14-16-8-10-18(26)11-9-16;/h3-11,19,32H,12-15H2,1-2H3,(H,27,33);1H
InChIKeyVRNHDXKEULHEDZ-UHFFFAOYSA-N
XLogP2.11
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.97
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-(1-methyl-3,4-dihydro-2H-quinolin-2-yl)-6-oxopyrimidine-4-carboxamide
CID 54703351
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]pyrimidine-4-carboxamide
CID 54712010
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
2-(2-benzamidopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 122610194
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S)-5-methylpyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide
CID 54677637
tert-butyl (2S,4R)-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 54677600
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S)-3-methylpyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide
CID 54677635
N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-4-oxo-9-(phenylmethoxymethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54686290

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride?
The IUPAC name of 2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride (CID 54677543) is 2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride is CN1CCN(C(=O)c2ccccc2)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.Cl.
What is the InChIKey of 2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride?
The InChIKey is VRNHDXKEULHEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4.ClH/c1-29-12-13-31(24(34)17-6-4-3-5-7-17)15-19(29)22-28-20(21(32)25(35)30(22)2)23(33)27-14-16-8-10-18(26)11-9-16;/h3-11,19,32H,12-15H2,1-2H3,(H,27,33);1H.
What are the key properties of 2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride?
2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride has a molecular weight of 515.97 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 54677543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).