4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C20H24F2N4O4 — CID 142779485

IUPAC4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCCCOc1cc(F)c(Nc2ncnc(OC3CCN(C(=O)O)CC3)c2C)cc1F
InChIInChI=1S/C20H24F2N4O4/c1-3-8-29-17-10-14(21)16(9-15(17)22)25-18-12(2)19(24-11-23-18)30-13-4-6-26(7-5-13)20(27)28/h9-11,13H,3-8H2,1-2H3,(H,27,28)(H,23,24,25)
InChIKeyIPMRLMLXJHVRHR-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.12
Rot. Bonds7

About 4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid

4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 142779485) has the molecular formula C20H24F2N4O4 and a molecular weight of 422.43 g/mol. Its IUPAC name is 4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID142779485
Molecular FormulaC20H24F2N4O4
Molecular Weight422.43 g/mol
Exact Mass422.18
IUPAC Name4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCCCOc1cc(F)c(Nc2ncnc(OC3CCN(C(=O)O)CC3)c2C)cc1F
InChIInChI=1S/C20H24F2N4O4/c1-3-8-29-17-10-14(21)16(9-15(17)22)25-18-12(2)19(24-11-23-18)30-13-4-6-26(7-5-13)20(27)28/h9-11,13H,3-8H2,1-2H3,(H,27,28)(H,23,24,25)
InChIKeyIPMRLMLXJHVRHR-UHFFFAOYSA-N
XLogP4.12
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779490
4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 66896012
[4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
CID 68534067
propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11351390
4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 141148261
4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propoxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141148279
[4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
CID 68534036
4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141175577
propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58254543
4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87578968
4-[6-[(2,4-dimethyl-6-methylsulfonyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142786808
propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58671606

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 142779485) is 4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid is CCCOc1cc(F)c(Nc2ncnc(OC3CCN(C(=O)O)CC3)c2C)cc1F.
What is the InChIKey of 4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is IPMRLMLXJHVRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O4/c1-3-8-29-17-10-14(21)16(9-15(17)22)25-18-12(2)19(24-11-23-18)30-13-4-6-26(7-5-13)20(27)28/h9-11,13H,3-8H2,1-2H3,(H,27,28)(H,23,24,25).
What are the key properties of 4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 422.43 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 142779485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).