potassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate

C44H54ClKN8O9 — CID 158354428

IUPACpotassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].COC(=O)N1C2C=CC1CC(O)C2.COC(=O)N1C2C=CC1CC(Oc1ncnc(Oc3cccnc3C)c1C)C2.Cc1ncccc1Oc1ncnc(Cl)c1C.[K+]
InChIInChI=1S/C20H22N4O4.C11H10ClN3O.C9H13NO3.C4H9O.K/c1-12-18(22-11-23-19(12)28-17-5-4-8-21-13(17)2)27-16-9-14-6-7-15(10-16)24(14)20(25)26-3;1-7-10(12)14-6-15-11(7)16-9-4-3-5-13-8(9)2;1-13-9(12)10-6-2-3-7(10)5-8(11)4-6;1-4(2,3)5;/h4-8,11,14-16H,9-10H2,1-3H3;3-6H,1-2H3;2-3,6-8,11H,4-5H2,1H3;1-3H3;/q;;;-1;+1
InChIKeyGSSADVQRVFDQCI-UHFFFAOYSA-N
MW913.51 g/mol
LogP3.80
Rot. Bonds6

About potassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate

potassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate (PubChem CID 158354428) has the molecular formula C44H54ClKN8O9 and a molecular weight of 913.51 g/mol. Its IUPAC name is potassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate.

Molecular Properties

Compound Namepotassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate
PubChem CID158354428
Molecular FormulaC44H54ClKN8O9
Molecular Weight913.51 g/mol
Exact Mass912.33
IUPAC Namepotassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].COC(=O)N1C2C=CC1CC(O)C2.COC(=O)N1C2C=CC1CC(Oc1ncnc(Oc3cccnc3C)c1C)C2.Cc1ncccc1Oc1ncnc(Cl)c1C.[K+]
InChIInChI=1S/C20H22N4O4.C11H10ClN3O.C9H13NO3.C4H9O.K/c1-12-18(22-11-23-19(12)28-17-5-4-8-21-13(17)2)27-16-9-14-6-7-15(10-16)24(14)20(25)26-3;1-7-10(12)14-6-15-11(7)16-9-4-3-5-13-8(9)2;1-13-9(12)10-6-2-3-7(10)5-8(11)4-6;1-4(2,3)5;/h4-8,11,14-16H,9-10H2,1-3H3;3-6H,1-2H3;2-3,6-8,11H,4-5H2,1H3;1-3H3;/q;;;-1;+1
InChIKeyGSSADVQRVFDQCI-UHFFFAOYSA-N
XLogP3.80
TPSA207.40 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze potassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate?
The IUPAC name of potassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate (CID 158354428) is potassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate.
What is the SMILES notation for potassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate?
The canonical SMILES for potassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate is CC(C)(C)[O-].COC(=O)N1C2C=CC1CC(O)C2.COC(=O)N1C2C=CC1CC(Oc1ncnc(Oc3cccnc3C)c1C)C2.Cc1ncccc1Oc1ncnc(Cl)c1C.[K+].
What is the InChIKey of potassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate?
The InChIKey is GSSADVQRVFDQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4.C11H10ClN3O.C9H13NO3.C4H9O.K/c1-12-18(22-11-23-19(12)28-17-5-4-8-21-13(17)2)27-16-9-14-6-7-15(10-16)24(14)20(25)26-3;1-7-10(12)14-6-15-11(7)16-9-4-3-5-13-8(9)2;1-13-9(12)10-6-2-3-7(10)5-8(11)4-6;1-4(2,3)5;/h4-8,11,14-16H,9-10H2,1-3H3;3-6H,1-2H3;2-3,6-8,11H,4-5H2,1H3;1-3H3;/q;;;-1;+1.
What are the key properties of potassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate?
potassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate has a molecular weight of 913.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;2-methylpropan-2-olate is sourced from PubChem (CID 158354428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).