4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid

C18H21FN4O5S — CID 123521757

IUPAC4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1
InChIInChI=1S/C18H21FN4O5S/c1-12-10-22(18(24)25)5-6-23(12)17-20-8-14(9-21-17)28-11-13-3-4-15(7-16(13)19)29(2,26)27/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,24,25)
InChIKeyLPPGYDRUUTUCOF-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.79
Rot. Bonds5

About 4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid

4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 123521757) has the molecular formula C18H21FN4O5S and a molecular weight of 424.45 g/mol. Its IUPAC name is 4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID123521757
Molecular FormulaC18H21FN4O5S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1
InChIInChI=1S/C18H21FN4O5S/c1-12-10-22(18(24)25)5-6-23(12)17-20-8-14(9-21-17)28-11-13-3-4-15(7-16(13)19)29(2,26)27/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,24,25)
InChIKeyLPPGYDRUUTUCOF-UHFFFAOYSA-N
XLogP1.79
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 58190325
tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 67037362
[3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 58190330
[3-(trifluoromethyl)oxetan-3-yl] (3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190365
2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide
CID 173040847
2-[(3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 118722573
tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190343
3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole
CID 67037548
4-chloro-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene
CID 154798923
3-methyl-4-(6-phenylmethoxyquinolin-3-yl)piperazine-1-carboxylic acid
CID 89443578
(3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide
CID 123287982
[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975100

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid (CID 123521757) is 4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid is CC1CN(C(=O)O)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1.
What is the InChIKey of 4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is LPPGYDRUUTUCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O5S/c1-12-10-22(18(24)25)5-6-23(12)17-20-8-14(9-21-17)28-11-13-3-4-15(7-16(13)19)29(2,26)27/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,24,25).
What are the key properties of 4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid?
4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 424.45 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 123521757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).