methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate

C21H16ClFN2O4 — CID 135987209

IUPACmethyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate
SMILESCOC(=O)C1(Oc2cc(-c3ccccc3O)nc(-c3ccc(Cl)c(F)c3)n2)CC1
InChIInChI=1S/C21H16ClFN2O4/c1-28-20(27)21(8-9-21)29-18-11-16(13-4-2-3-5-17(13)26)24-19(25-18)12-6-7-14(22)15(23)10-12/h2-7,10-11,26H,8-9H2,1H3
InChIKeyMBVYDJHYHKHGBE-UHFFFAOYSA-N
MW414.82 g/mol
LogP4.39
Rot. Bonds5

About methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate

methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate (PubChem CID 135987209) has the molecular formula C21H16ClFN2O4 and a molecular weight of 414.82 g/mol. Its IUPAC name is methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate
PubChem CID135987209
Molecular FormulaC21H16ClFN2O4
Molecular Weight414.82 g/mol
Exact Mass414.08
IUPAC Namemethyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate
SMILESCOC(=O)C1(Oc2cc(-c3ccccc3O)nc(-c3ccc(Cl)c(F)c3)n2)CC1
InChIInChI=1S/C21H16ClFN2O4/c1-28-20(27)21(8-9-21)29-18-11-16(13-4-2-3-5-17(13)26)24-19(25-18)12-6-7-14(22)15(23)10-12/h2-7,10-11,26H,8-9H2,1H3
InChIKeyMBVYDJHYHKHGBE-UHFFFAOYSA-N
XLogP4.39
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate (CID 135987209) is methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate is COC(=O)C1(Oc2cc(-c3ccccc3O)nc(-c3ccc(Cl)c(F)c3)n2)CC1.
What is the InChIKey of methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The InChIKey is MBVYDJHYHKHGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O4/c1-28-20(27)21(8-9-21)29-18-11-16(13-4-2-3-5-17(13)26)24-19(25-18)12-6-7-14(22)15(23)10-12/h2-7,10-11,26H,8-9H2,1H3.
What are the key properties of methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate?
methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate has a molecular weight of 414.82 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate is sourced from PubChem (CID 135987209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).