1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide

C59H49Cl2F3N6O13S — CID 159071155

IUPAC1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide
SMILESCOC(=O)C1(Oc2cc(C)nc(-c3ccc(F)cc3)n2)CC1.COC(=O)C1(Oc2cc(OCc3ccc(Cl)cc3)nc(-c3ccc(F)cc3)n2)CC1.O=C(O)C1(Oc2cc(OCc3ccc(Cl)cc3)nc(-c3ccc(F)cc3)n2)CC1.O=S=O
InChIInChI=1S/C22H18ClFN2O4.C21H16ClFN2O4.C16H15FN2O3.O2S/c1-28-21(27)22(10-11-22)30-19-12-18(29-13-14-2-6-16(23)7-3-14)25-20(26-19)15-4-8-17(24)9-5-15;22-15-5-1-13(2-6-15)12-28-17-11-18(29-21(9-10-21)20(26)27)25-19(24-17)14-3-7-16(23)8-4-14;1-10-9-13(22-16(7-8-16)15(20)21-2)19-14(18-10)11-3-5-12(17)6-4-11;1-3-2/h2-9,12H,10-11,13H2,1H3;1-8,11H,9-10,12H2,(H,26,27);3-6,9H,7-8H2,1-2H3;
InChIKeyJZQWMIGHFINGQT-UHFFFAOYSA-N
MW1210.04 g/mol
LogP11.12
Rot. Bonds18

About 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide

1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide (PubChem CID 159071155) has the molecular formula C59H49Cl2F3N6O13S and a molecular weight of 1210.04 g/mol. Its IUPAC name is 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide.

Molecular Properties

Compound Name1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide
PubChem CID159071155
Molecular FormulaC59H49Cl2F3N6O13S
Molecular Weight1210.04 g/mol
Exact Mass1208.24
IUPAC Name1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide
SMILESCOC(=O)C1(Oc2cc(C)nc(-c3ccc(F)cc3)n2)CC1.COC(=O)C1(Oc2cc(OCc3ccc(Cl)cc3)nc(-c3ccc(F)cc3)n2)CC1.O=C(O)C1(Oc2cc(OCc3ccc(Cl)cc3)nc(-c3ccc(F)cc3)n2)CC1.O=S=O
InChIInChI=1S/C22H18ClFN2O4.C21H16ClFN2O4.C16H15FN2O3.O2S/c1-28-21(27)22(10-11-22)30-19-12-18(29-13-14-2-6-16(23)7-3-14)25-20(26-19)15-4-8-17(24)9-5-15;22-15-5-1-13(2-6-15)12-28-17-11-18(29-21(9-10-21)20(26)27)25-19(24-17)14-3-7-16(23)8-4-14;1-10-9-13(22-16(7-8-16)15(20)21-2)19-14(18-10)11-3-5-12(17)6-4-11;1-3-2/h2-9,12H,10-11,13H2,1H3;1-8,11H,9-10,12H2,(H,26,27);3-6,9H,7-8H2,1-2H3;
InChIKeyJZQWMIGHFINGQT-UHFFFAOYSA-N
XLogP11.12
TPSA247.53 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.04
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide?
The IUPAC name of 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide (CID 159071155) is 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide.
What is the SMILES notation for 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide?
The canonical SMILES for 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide is COC(=O)C1(Oc2cc(C)nc(-c3ccc(F)cc3)n2)CC1.COC(=O)C1(Oc2cc(OCc3ccc(Cl)cc3)nc(-c3ccc(F)cc3)n2)CC1.O=C(O)C1(Oc2cc(OCc3ccc(Cl)cc3)nc(-c3ccc(F)cc3)n2)CC1.O=S=O.
What is the InChIKey of 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide?
The InChIKey is JZQWMIGHFINGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4.C21H16ClFN2O4.C16H15FN2O3.O2S/c1-28-21(27)22(10-11-22)30-19-12-18(29-13-14-2-6-16(23)7-3-14)25-20(26-19)15-4-8-17(24)9-5-15;22-15-5-1-13(2-6-15)12-28-17-11-18(29-21(9-10-21)20(26)27)25-19(24-17)14-3-7-16(23)8-4-14;1-10-9-13(22-16(7-8-16)15(20)21-2)19-14(18-10)11-3-5-12(17)6-4-11;1-3-2/h2-9,12H,10-11,13H2,1H3;1-8,11H,9-10,12H2,(H,26,27);3-6,9H,7-8H2,1-2H3;.
What are the key properties of 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide?
1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide has a molecular weight of 1210.04 g/mol, XLogP of 11.12, 18 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-[(4-chlorophenyl)methoxy]-2-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate;sulfur dioxide is sourced from PubChem (CID 159071155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).