2-[[4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid

C20H20F2N2O4 — CID 121447547

IUPAC2-[[4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCC2CC2)nc(-c2cc(F)c(OCC3CC3C(=O)O)c(F)c2)n1
InChIInChI=1S/C20H20F2N2O4/c1-10-4-17(27-8-11-2-3-11)24-19(23-10)12-6-15(21)18(16(22)7-12)28-9-13-5-14(13)20(25)26/h4,6-7,11,13-14H,2-3,5,8-9H2,1H3,(H,25,26)
InChIKeyDROKWMAHWBJDFR-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.62
Rot. Bonds8

About 2-[[4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid

2-[[4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 121447547) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-[[4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID121447547
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name2-[[4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCC2CC2)nc(-c2cc(F)c(OCC3CC3C(=O)O)c(F)c2)n1
InChIInChI=1S/C20H20F2N2O4/c1-10-4-17(27-8-11-2-3-11)24-19(23-10)12-6-15(21)18(16(22)7-12)28-9-13-5-14(13)20(25)26/h4,6-7,11,13-14H,2-3,5,8-9H2,1H3,(H,25,26)
InChIKeyDROKWMAHWBJDFR-UHFFFAOYSA-N
XLogP3.62
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid (CID 121447547) is 2-[[4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid is Cc1cc(OCC2CC2)nc(-c2cc(F)c(OCC3CC3C(=O)O)c(F)c2)n1.
What is the InChIKey of 2-[[4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is DROKWMAHWBJDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c1-10-4-17(27-8-11-2-3-11)24-19(23-10)12-6-15(21)18(16(22)7-12)28-9-13-5-14(13)20(25)26/h4,6-7,11,13-14H,2-3,5,8-9H2,1H3,(H,25,26).
What are the key properties of 2-[[4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
2-[[4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 390.39 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 121447547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).