sodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide

C66H68Cl5F4N10NaO14S — CID 159725565

IUPACsodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide
SMILESCCCNc1cc(OC(C)(C)C(=O)OC)nc(-c2ccc(Cl)c(F)c2)n1.CCCNc1cc(OC(C)(C)C(=O)[O-])nc(-c2ccc(Cl)c(F)c2)n1.COC(=O)C(C)(C)Oc1cc(C)nc(-c2ccc(Cl)c(F)c2)n1.COC(=O)C(C)(C)Oc1cc(Cl)nc(-c2ccc(Cl)c(F)c2)n1.O=S=O.[Na+]
InChIInChI=1S/C18H21ClFN3O3.C17H19ClFN3O3.C16H16ClFN2O3.C15H13Cl2FN2O3.Na.O2S/c1-5-8-21-14-10-15(26-18(2,3)17(24)25-4)23-16(22-14)11-6-7-12(19)13(20)9-11;1-4-7-20-13-9-14(25-17(2,3)16(23)24)22-15(21-13)10-5-6-11(18)12(19)8-10;1-9-7-13(23-16(2,3)15(21)22-4)20-14(19-9)10-5-6-11(17)12(18)8-10;1-15(2,14(21)22-3)23-12-7-11(17)19-13(20-12)8-4-5-9(16)10(18)6-8;;1-3-2/h6-7,9-10H,5,8H2,1-4H3,(H,21,22,23);5-6,8-9H,4,7H2,1-3H3,(H,23,24)(H,20,21,22);5-8H,1-4H3;4-7H,1-3H3;;/q;;;;+1;/p-1
InChIKeyNAOXWNDTEXMGIC-UHFFFAOYSA-M
MW1533.64 g/mol
LogP10.58
Rot. Bonds22

About sodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide

sodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide (PubChem CID 159725565) has the molecular formula C66H68Cl5F4N10NaO14S and a molecular weight of 1533.64 g/mol. Its IUPAC name is sodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide.

Molecular Properties

Compound Namesodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide
PubChem CID159725565
Molecular FormulaC66H68Cl5F4N10NaO14S
Molecular Weight1533.64 g/mol
Exact Mass1530.29
IUPAC Namesodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide
SMILESCCCNc1cc(OC(C)(C)C(=O)OC)nc(-c2ccc(Cl)c(F)c2)n1.CCCNc1cc(OC(C)(C)C(=O)[O-])nc(-c2ccc(Cl)c(F)c2)n1.COC(=O)C(C)(C)Oc1cc(C)nc(-c2ccc(Cl)c(F)c2)n1.COC(=O)C(C)(C)Oc1cc(Cl)nc(-c2ccc(Cl)c(F)c2)n1.O=S=O.[Na+]
InChIInChI=1S/C18H21ClFN3O3.C17H19ClFN3O3.C16H16ClFN2O3.C15H13Cl2FN2O3.Na.O2S/c1-5-8-21-14-10-15(26-18(2,3)17(24)25-4)23-16(22-14)11-6-7-12(19)13(20)9-11;1-4-7-20-13-9-14(25-17(2,3)16(23)24)22-15(21-13)10-5-6-11(18)12(19)8-10;1-9-7-13(23-16(2,3)15(21)22-4)20-14(19-9)10-5-6-11(17)12(18)8-10;1-15(2,14(21)22-3)23-12-7-11(17)19-13(20-12)8-4-5-9(16)10(18)6-8;;1-3-2/h6-7,9-10H,5,8H2,1-4H3,(H,21,22,23);5-6,8-9H,4,7H2,1-3H3,(H,23,24)(H,20,21,22);5-8H,1-4H3;4-7H,1-3H3;;/q;;;;+1;/p-1
InChIKeyNAOXWNDTEXMGIC-UHFFFAOYSA-M
XLogP10.58
TPSA317.27 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.64
LogP ≤ 510.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze sodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide?
The IUPAC name of sodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide (CID 159725565) is sodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide.
What is the SMILES notation for sodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide?
The canonical SMILES for sodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide is CCCNc1cc(OC(C)(C)C(=O)OC)nc(-c2ccc(Cl)c(F)c2)n1.CCCNc1cc(OC(C)(C)C(=O)[O-])nc(-c2ccc(Cl)c(F)c2)n1.COC(=O)C(C)(C)Oc1cc(C)nc(-c2ccc(Cl)c(F)c2)n1.COC(=O)C(C)(C)Oc1cc(Cl)nc(-c2ccc(Cl)c(F)c2)n1.O=S=O.[Na+].
What is the InChIKey of sodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide?
The InChIKey is NAOXWNDTEXMGIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21ClFN3O3.C17H19ClFN3O3.C16H16ClFN2O3.C15H13Cl2FN2O3.Na.O2S/c1-5-8-21-14-10-15(26-18(2,3)17(24)25-4)23-16(22-14)11-6-7-12(19)13(20)9-11;1-4-7-20-13-9-14(25-17(2,3)16(23)24)22-15(21-13)10-5-6-11(18)12(19)8-10;1-9-7-13(23-16(2,3)15(21)22-4)20-14(19-9)10-5-6-11(17)12(18)8-10;1-15(2,14(21)22-3)23-12-7-11(17)19-13(20-12)8-4-5-9(16)10(18)6-8;;1-3-2/h6-7,9-10H,5,8H2,1-4H3,(H,21,22,23);5-6,8-9H,4,7H2,1-3H3,(H,23,24)(H,20,21,22);5-8H,1-4H3;4-7H,1-3H3;;/q;;;;+1;/p-1.
What are the key properties of sodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide?
sodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide has a molecular weight of 1533.64 g/mol, XLogP of 10.58, 22 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-methylpyrimidin-4-yl]oxy-2-methylpropanoate;methyl 2-[2-(4-chloro-3-fluorophenyl)-6-(propylamino)pyrimidin-4-yl]oxy-2-methylpropanoate;sulfur dioxide is sourced from PubChem (CID 159725565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).