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

C20H25FN4O4 — CID 142779490

IUPAC4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCCCOc1ccc(Nc2ncnc(OC3CCN(C(=O)O)CC3)c2C)c(F)c1
InChIInChI=1S/C20H25FN4O4/c1-3-10-28-15-4-5-17(16(21)11-15)24-18-13(2)19(23-12-22-18)29-14-6-8-25(9-7-14)20(26)27/h4-5,11-12,14H,3,6-10H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeySKTPDBIWVIKLGD-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.98
Rot. Bonds7

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

4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 142779490) has the molecular formula C20H25FN4O4 and a molecular weight of 404.44 g/mol. Its IUPAC name is 4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID142779490
Molecular FormulaC20H25FN4O4
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC Name4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCCCOc1ccc(Nc2ncnc(OC3CCN(C(=O)O)CC3)c2C)c(F)c1
InChIInChI=1S/C20H25FN4O4/c1-3-10-28-15-4-5-17(16(21)11-15)24-18-13(2)19(23-12-22-18)29-14-6-8-25(9-7-14)20(26)27/h4-5,11-12,14H,3,6-10H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeySKTPDBIWVIKLGD-UHFFFAOYSA-N
XLogP3.98
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 66896012
4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779485
N-[4-(2-ethoxyethoxy)-2-fluorophenyl]-5-methyl-6-piperidin-4-yloxypyrimidin-4-amine
CID 154229187
4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propoxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141148279
propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58254543
propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11351390
4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141175584
propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58671606
4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 141148261
propan-2-yl 4-[6-[2-fluoro-4-(2-propan-2-yloxyethoxy)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11191059
propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 89472894
tert-butyl 3-[6-(4-ethyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414602

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 142779490) is 4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid is CCCOc1ccc(Nc2ncnc(OC3CCN(C(=O)O)CC3)c2C)c(F)c1.
What is the InChIKey of 4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is SKTPDBIWVIKLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O4/c1-3-10-28-15-4-5-17(16(21)11-15)24-18-13(2)19(23-12-22-18)29-14-6-8-25(9-7-14)20(26)27/h4-5,11-12,14H,3,6-10H2,1-2H3,(H,26,27)(H,22,23,24).
What are the key properties of 4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 404.44 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 142779490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).