2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid

C20H20ClFN2O4 — CID 121447477

IUPAC2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OC2CCC2)nc(-c2cc(F)c(OCC3CC3C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C20H20ClFN2O4/c1-10-5-17(28-13-3-2-4-13)24-19(23-10)11-7-15(21)18(16(22)8-11)27-9-12-6-14(12)20(25)26/h5,7-8,12-14H,2-4,6,9H2,1H3,(H,25,26)
InChIKeyBHZDDCIPRLSYQH-UHFFFAOYSA-N
MW406.84 g/mol
LogP4.28
Rot. Bonds7

About 2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid

2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 121447477) has the molecular formula C20H20ClFN2O4 and a molecular weight of 406.84 g/mol. Its IUPAC name is 2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID121447477
Molecular FormulaC20H20ClFN2O4
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OC2CCC2)nc(-c2cc(F)c(OCC3CC3C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C20H20ClFN2O4/c1-10-5-17(28-13-3-2-4-13)24-19(23-10)11-7-15(21)18(16(22)8-11)27-9-12-6-14(12)20(25)26/h5,7-8,12-14H,2-4,6,9H2,1H3,(H,25,26)
InChIKeyBHZDDCIPRLSYQH-UHFFFAOYSA-N
XLogP4.28
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

4-[2-Chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid
CID 121446813
4-[2-Chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid
CID 121447070
4-[2-Chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid
CID 121447114
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
2-[[2-Chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid
CID 121447485
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-[[4-[4-(Cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid
CID 121447547
4-[2-Chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]-3-methylbutanoic acid
CID 132208094

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid (CID 121447477) is 2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid is Cc1cc(OC2CCC2)nc(-c2cc(F)c(OCC3CC3C(=O)O)c(Cl)c2)n1.
What is the InChIKey of 2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is BHZDDCIPRLSYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O4/c1-10-5-17(28-13-3-2-4-13)24-19(23-10)11-7-15(21)18(16(22)8-11)27-9-12-6-14(12)20(25)26/h5,7-8,12-14H,2-4,6,9H2,1H3,(H,25,26).
What are the key properties of 2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 406.84 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 121447477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).