1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate

C74H59Cl5F4N8O12 — CID 158912433

IUPAC1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate
SMILESCOC(=O)C1(Oc2cc(-c3cc(F)c(F)cc3C)nc(-c3ccc(Cl)cc3)n2)CC1.COC(=O)C1(Oc2cc(C)nc(-c3ccc(Cl)cc3)n2)CC1.COC(=O)C1(Oc2cc(Cl)nc(-c3ccc(Cl)cc3)n2)CC1.Cc1cc(F)c(F)cc1-c1cc(OC2(C(=O)O)CC2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H17ClF2N2O3.C21H15ClF2N2O3.C16H15ClN2O3.C15H12Cl2N2O3/c1-12-9-16(24)17(25)10-15(12)18-11-19(30-22(7-8-22)21(28)29-2)27-20(26-18)13-3-5-14(23)6-4-13;1-11-8-15(23)16(24)9-14(11)17-10-18(29-21(6-7-21)20(27)28)26-19(25-17)12-2-4-13(22)5-3-12;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;1-21-14(20)15(6-7-15)22-12-8-11(17)18-13(19-12)9-2-4-10(16)5-3-9/h3-6,9-11H,7-8H2,1-2H3;2-5,8-10H,6-7H2,1H3,(H,27,28);3-6,9H,7-8H2,1-2H3;2-5,8H,6-7H2,1H3
InChIKeyJGUXXEWBOGKEKK-UHFFFAOYSA-N
MW1505.59 g/mol
LogP16.91
Rot. Bonds18

About 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate

1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate (PubChem CID 158912433) has the molecular formula C74H59Cl5F4N8O12 and a molecular weight of 1505.59 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate
PubChem CID158912433
Molecular FormulaC74H59Cl5F4N8O12
Molecular Weight1505.59 g/mol
Exact Mass1502.26
IUPAC Name1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate
SMILESCOC(=O)C1(Oc2cc(-c3cc(F)c(F)cc3C)nc(-c3ccc(Cl)cc3)n2)CC1.COC(=O)C1(Oc2cc(C)nc(-c3ccc(Cl)cc3)n2)CC1.COC(=O)C1(Oc2cc(Cl)nc(-c3ccc(Cl)cc3)n2)CC1.Cc1cc(F)c(F)cc1-c1cc(OC2(C(=O)O)CC2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H17ClF2N2O3.C21H15ClF2N2O3.C16H15ClN2O3.C15H12Cl2N2O3/c1-12-9-16(24)17(25)10-15(12)18-11-19(30-22(7-8-22)21(28)29-2)27-20(26-18)13-3-5-14(23)6-4-13;1-11-8-15(23)16(24)9-14(11)17-10-18(29-21(6-7-21)20(27)28)26-19(25-17)12-2-4-13(22)5-3-12;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;1-21-14(20)15(6-7-15)22-12-8-11(17)18-13(19-12)9-2-4-10(16)5-3-9/h3-6,9-11H,7-8H2,1-2H3;2-5,8-10H,6-7H2,1H3,(H,27,28);3-6,9H,7-8H2,1-2H3;2-5,8H,6-7H2,1H3
InChIKeyJGUXXEWBOGKEKK-UHFFFAOYSA-N
XLogP16.91
TPSA256.24 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.59
LogP ≤ 516.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The IUPAC name of 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate (CID 158912433) is 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The canonical SMILES for 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate is COC(=O)C1(Oc2cc(-c3cc(F)c(F)cc3C)nc(-c3ccc(Cl)cc3)n2)CC1.COC(=O)C1(Oc2cc(C)nc(-c3ccc(Cl)cc3)n2)CC1.COC(=O)C1(Oc2cc(Cl)nc(-c3ccc(Cl)cc3)n2)CC1.Cc1cc(F)c(F)cc1-c1cc(OC2(C(=O)O)CC2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The InChIKey is JGUXXEWBOGKEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O3.C21H15ClF2N2O3.C16H15ClN2O3.C15H12Cl2N2O3/c1-12-9-16(24)17(25)10-15(12)18-11-19(30-22(7-8-22)21(28)29-2)27-20(26-18)13-3-5-14(23)6-4-13;1-11-8-15(23)16(24)9-14(11)17-10-18(29-21(6-7-21)20(27)28)26-19(25-17)12-2-4-13(22)5-3-12;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;1-21-14(20)15(6-7-15)22-12-8-11(17)18-13(19-12)9-2-4-10(16)5-3-9/h3-6,9-11H,7-8H2,1-2H3;2-5,8-10H,6-7H2,1H3,(H,27,28);3-6,9H,7-8H2,1-2H3;2-5,8H,6-7H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate?
1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate has a molecular weight of 1505.59 g/mol, XLogP of 16.91, 18 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid;methyl 1-[6-chloro-2-(4-chlorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-(4,5-difluoro-2-methylphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate is sourced from PubChem (CID 158912433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).