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

C21H25FN4O6 — CID 141175577

IUPAC4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCOCCNC(=O)c1ccc(Oc2ncnc(OC3CCN(C(=O)O)CC3)c2C)c(F)c1
InChIInChI=1S/C21H25FN4O6/c1-13-19(31-15-5-8-26(9-6-15)21(28)29)24-12-25-20(13)32-17-4-3-14(11-16(17)22)18(27)23-7-10-30-2/h3-4,11-12,15H,5-10H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyGEESTTGNULVBLK-UHFFFAOYSA-N
MW448.45 g/mol
LogP2.61
Rot. Bonds8

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

4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 141175577) has the molecular formula C21H25FN4O6 and a molecular weight of 448.45 g/mol. Its IUPAC name is 4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID141175577
Molecular FormulaC21H25FN4O6
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCOCCNC(=O)c1ccc(Oc2ncnc(OC3CCN(C(=O)O)CC3)c2C)c(F)c1
InChIInChI=1S/C21H25FN4O6/c1-13-19(31-15-5-8-26(9-6-15)21(28)29)24-12-25-20(13)32-17-4-3-14(11-16(17)22)18(27)23-7-10-30-2/h3-4,11-12,15H,5-10H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyGEESTTGNULVBLK-UHFFFAOYSA-N
XLogP2.61
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 141175577) is 4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid is COCCNC(=O)c1ccc(Oc2ncnc(OC3CCN(C(=O)O)CC3)c2C)c(F)c1.
What is the InChIKey of 4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is GEESTTGNULVBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O6/c1-13-19(31-15-5-8-26(9-6-15)21(28)29)24-12-25-20(13)32-17-4-3-14(11-16(17)22)18(27)23-7-10-30-2/h3-4,11-12,15H,5-10H2,1-2H3,(H,23,27)(H,28,29).
What are the key properties of 4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 448.45 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 141175577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).