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

C20H25FN4O5 — CID 66896012

IUPAC4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCOCCOc1ccc(Nc2ncnc(OC3CCN(C(=O)O)CC3)c2C)c(F)c1
InChIInChI=1S/C20H25FN4O5/c1-13-18(24-17-4-3-15(11-16(17)21)29-10-9-28-2)22-12-23-19(13)30-14-5-7-25(8-6-14)20(26)27/h3-4,11-12,14H,5-10H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyNGMCRNJTMDUGAJ-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.21
Rot. Bonds8

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

4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 66896012) has the molecular formula C20H25FN4O5 and a molecular weight of 420.44 g/mol. Its IUPAC name is 4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID66896012
Molecular FormulaC20H25FN4O5
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCOCCOc1ccc(Nc2ncnc(OC3CCN(C(=O)O)CC3)c2C)c(F)c1
InChIInChI=1S/C20H25FN4O5/c1-13-18(24-17-4-3-15(11-16(17)21)29-10-9-28-2)22-12-23-19(13)30-14-5-7-25(8-6-14)20(26)27/h3-4,11-12,14H,5-10H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyNGMCRNJTMDUGAJ-UHFFFAOYSA-N
XLogP3.21
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.21
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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Related Compounds

4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779490
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-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
CID 68534067
4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141175577
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-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58254543
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-(2-propan-2-yloxyethoxy)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11191059
N-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-5-methyl-6-piperidin-4-yloxypyrimidin-4-amine
CID 141105746
propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856761

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 66896012) is 4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid is COCCOc1ccc(Nc2ncnc(OC3CCN(C(=O)O)CC3)c2C)c(F)c1.
What is the InChIKey of 4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is NGMCRNJTMDUGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O5/c1-13-18(24-17-4-3-15(11-16(17)21)29-10-9-28-2)22-12-23-19(13)30-14-5-7-25(8-6-14)20(26)27/h3-4,11-12,14H,5-10H2,1-2H3,(H,26,27)(H,22,23,24).
What are the key properties of 4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 420.44 g/mol, XLogP of 3.21, 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-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 66896012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).