4-[2-chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid

C19H20ClFN2O4 — CID 121447070

IUPAC4-[2-chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid
SMILESCc1cc(OCC2CC2)nc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)n1
InChIInChI=1S/C19H20ClFN2O4/c1-11-7-16(27-10-12-4-5-12)23-19(22-11)13-8-14(20)18(15(21)9-13)26-6-2-3-17(24)25/h7-9,12H,2-6,10H2,1H3,(H,24,25)
InChIKeyAKXDUAWIQYHZQM-UHFFFAOYSA-N
MW394.83 g/mol
LogP4.28
Rot. Bonds9

About 4-[2-chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid

4-[2-chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid (PubChem CID 121447070) has the molecular formula C19H20ClFN2O4 and a molecular weight of 394.83 g/mol. Its IUPAC name is 4-[2-chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid
PubChem CID121447070
Molecular FormulaC19H20ClFN2O4
Molecular Weight394.83 g/mol
Exact Mass394.11
IUPAC Name4-[2-chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid
SMILESCc1cc(OCC2CC2)nc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)n1
InChIInChI=1S/C19H20ClFN2O4/c1-11-7-16(27-10-12-4-5-12)23-19(22-11)13-8-14(20)18(15(21)9-13)26-6-2-3-17(24)25/h7-9,12H,2-6,10H2,1H3,(H,24,25)
InChIKeyAKXDUAWIQYHZQM-UHFFFAOYSA-N
XLogP4.28
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-((2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl)oxy)phenyl)ethanol
CID 90112840
4-[2-Chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid
CID 121446813
4-[2-Chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid
CID 121447114
4-[2-Chloro-4-[6-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenoxy]butanoic acid
CID 121447187
4-[2-Chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid
CID 121447296
4-[2-Chloro-4-(2-cyclobutyloxypyrimidin-4-yl)-6-fluorophenoxy]butanoic acid
CID 121447340
4-[2-Chloro-4-[6-(cyclopropylmethoxy)-4-methyl-2-pyridinyl]-6-fluorophenoxy]butanoic acid
CID 121447348
4-[2-Chloro-4-(2-cyclobutyloxy-6-methylpyrimidin-4-yl)-6-fluorophenoxy]butanoic acid
CID 121447516
4-[4-(4-Cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid
CID 121447519
4-[4-[4-(Cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid
CID 121447529
2-[[4-(4-Cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid
CID 132051695
2-[[2-Chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid
CID 121447477

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid (CID 121447070) is 4-[2-chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid is Cc1cc(OCC2CC2)nc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)n1.
What is the InChIKey of 4-[2-chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid?
The InChIKey is AKXDUAWIQYHZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O4/c1-11-7-16(27-10-12-4-5-12)23-19(22-11)13-8-14(20)18(15(21)9-13)26-6-2-3-17(24)25/h7-9,12H,2-6,10H2,1H3,(H,24,25).
What are the key properties of 4-[2-chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid?
4-[2-chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid has a molecular weight of 394.83 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid is sourced from PubChem (CID 121447070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).