3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid

C19H22FN5O5 — CID 54711986

IUPAC3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid
SMILESCN1CCN(C(=O)O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C19H22FN5O5/c1-23-7-8-25(19(29)30)10-13(23)16-22-14(15(26)18(28)24(16)2)17(27)21-9-11-3-5-12(20)6-4-11/h3-6,13,26H,7-10H2,1-2H3,(H,21,27)(H,29,30)
InChIKeyUHUHLHOFRCLSDJ-UHFFFAOYSA-N
MW419.41 g/mol
LogP0.52
Rot. Bonds4

About 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid

3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid (PubChem CID 54711986) has the molecular formula C19H22FN5O5 and a molecular weight of 419.41 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid
PubChem CID54711986
Molecular FormulaC19H22FN5O5
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid
SMILESCN1CCN(C(=O)O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C19H22FN5O5/c1-23-7-8-25(19(29)30)10-13(23)16-22-14(15(26)18(28)24(16)2)17(27)21-9-11-3-5-12(20)6-4-11/h3-6,13,26H,7-10H2,1-2H3,(H,21,27)(H,29,30)
InChIKeyUHUHLHOFRCLSDJ-UHFFFAOYSA-N
XLogP0.52
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-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
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
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S)-5-methylpyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide
CID 54677637
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-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide
CID 54677530
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
N-[(3-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 54677524

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid?
The IUPAC name of 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid (CID 54711986) is 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid is CN1CCN(C(=O)O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid?
The InChIKey is UHUHLHOFRCLSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O5/c1-23-7-8-25(19(29)30)10-13(23)16-22-14(15(26)18(28)24(16)2)17(27)21-9-11-3-5-12(20)6-4-11/h3-6,13,26H,7-10H2,1-2H3,(H,21,27)(H,29,30).
What are the key properties of 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid?
3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid has a molecular weight of 419.41 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 54711986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).