1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid

C21H15F3N2O4 — CID 58134457

IUPAC1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid
SMILESCOc1cc(F)ccc1-c1cc(OC2(C(=O)O)CC2)nc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C21H15F3N2O4/c1-29-17-9-12(22)3-4-13(17)16-10-18(30-21(6-7-21)20(27)28)26-19(25-16)11-2-5-14(23)15(24)8-11/h2-5,8-10H,6-7H2,1H3,(H,27,28)
InChIKeyFMAGFYLSIHLAPD-UHFFFAOYSA-N
MW416.36 g/mol
LogP4.23
Rot. Bonds6

About 1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid

1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid (PubChem CID 58134457) has the molecular formula C21H15F3N2O4 and a molecular weight of 416.36 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid
PubChem CID58134457
Molecular FormulaC21H15F3N2O4
Molecular Weight416.36 g/mol
Exact Mass416.10
IUPAC Name1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid
SMILESCOc1cc(F)ccc1-c1cc(OC2(C(=O)O)CC2)nc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C21H15F3N2O4/c1-29-17-9-12(22)3-4-13(17)16-10-18(30-21(6-7-21)20(27)28)26-19(25-16)11-2-5-14(23)15(24)8-11/h2-5,8-10H,6-7H2,1H3,(H,27,28)
InChIKeyFMAGFYLSIHLAPD-UHFFFAOYSA-N
XLogP4.23
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid (CID 58134457) is 1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid is COc1cc(F)ccc1-c1cc(OC2(C(=O)O)CC2)nc(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid?
The InChIKey is FMAGFYLSIHLAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4/c1-29-17-9-12(22)3-4-13(17)16-10-18(30-21(6-7-21)20(27)28)26-19(25-16)11-2-5-14(23)15(24)8-11/h2-5,8-10H,6-7H2,1H3,(H,27,28).
What are the key properties of 1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid?
1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid has a molecular weight of 416.36 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 58134457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).