4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid

C18H18F2N2O4 — CID 121446355

IUPAC4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2nccc(OCC3CC3)n2)cc1F
InChIInChI=1S/C18H18F2N2O4/c19-13-8-12(9-14(20)17(13)25-7-1-2-16(23)24)18-21-6-5-15(22-18)26-10-11-3-4-11/h5-6,8-9,11H,1-4,7,10H2,(H,23,24)
InChIKeyXURWRQIAPZCHLI-UHFFFAOYSA-N
MW364.35 g/mol
LogP3.45
Rot. Bonds9

About 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid

4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid (PubChem CID 121446355) has the molecular formula C18H18F2N2O4 and a molecular weight of 364.35 g/mol. Its IUPAC name is 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid
PubChem CID121446355
Molecular FormulaC18H18F2N2O4
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2nccc(OCC3CC3)n2)cc1F
InChIInChI=1S/C18H18F2N2O4/c19-13-8-12(9-14(20)17(13)25-7-1-2-16(23)24)18-21-6-5-15(22-18)26-10-11-3-4-11/h5-6,8-9,11H,1-4,7,10H2,(H,23,24)
InChIKeyXURWRQIAPZCHLI-UHFFFAOYSA-N
XLogP3.45
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid with MolForge

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Related Compounds

(Z)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine
CID 146417859
(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine
CID 146427600
2-(4-Butoxyphenyl)-4-methyl-5-pyrimidinecarboxylic acid
CID 658215
US10227360, Example 31
CID 118326684
Ethyl 4-amino-2-(4-butoxyphenyl)-5-pyrimidinecarboxylate
CID 2057828
Ethyl 4-(cyclopropylmethyl)-1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-4-piperidinecarboxylate
CID 16187295
2-[1-[2,6-Difluoro-4-(4-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid
CID 121446514
2-[1-[2,6-Difluoro-4-(4-propan-2-yloxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid
CID 121446524
2-[1-[2,6-Difluoro-4-[4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid
CID 121447006
4-[4-(2-Cyclobutyloxypyrimidin-4-yl)-2,6-difluorophenoxy]butanoic acid
CID 121447039
4-[4-(4-Cyclobutyloxypyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid
CID 121447090
4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid
CID 121447103

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid (CID 121446355) is 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2nccc(OCC3CC3)n2)cc1F.
What is the InChIKey of 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid?
The InChIKey is XURWRQIAPZCHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4/c19-13-8-12(9-14(20)17(13)25-7-1-2-16(23)24)18-21-6-5-15(22-18)26-10-11-3-4-11/h5-6,8-9,11H,1-4,7,10H2,(H,23,24).
What are the key properties of 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid?
4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid has a molecular weight of 364.35 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid is sourced from PubChem (CID 121446355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).