4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C46H61ClN8O8 — CID 157140814

IUPAC4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)OC(=O)N1C2CCCC1CC(O)C2.Cc1ncccc1Oc1ncnc(Cl)c1C.Cc1ncccc1Oc1ncnc(OC2CC3CCCC(C2)N3C(=O)OC(C)C)c1C
InChIInChI=1S/C23H30N4O4.C12H21NO3.C11H10ClN3O/c1-14(2)29-23(28)27-17-7-5-8-18(27)12-19(11-17)30-21-15(3)22(26-13-25-21)31-20-9-6-10-24-16(20)4;1-8(2)16-12(15)13-9-4-3-5-10(13)7-11(14)6-9;1-7-10(12)14-6-15-11(7)16-9-4-3-5-13-8(9)2/h6,9-10,13-14,17-19H,5,7-8,11-12H2,1-4H3;8-11,14H,3-7H2,1-2H3;3-6H,1-2H3
InChIKeyAKDWJIBMNOQJEU-UHFFFAOYSA-N
MW889.50 g/mol
LogP9.43
Rot. Bonds8

About 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 157140814) has the molecular formula C46H61ClN8O8 and a molecular weight of 889.50 g/mol. Its IUPAC name is 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID157140814
Molecular FormulaC46H61ClN8O8
Molecular Weight889.50 g/mol
Exact Mass888.43
IUPAC Name4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)OC(=O)N1C2CCCC1CC(O)C2.Cc1ncccc1Oc1ncnc(Cl)c1C.Cc1ncccc1Oc1ncnc(OC2CC3CCCC(C2)N3C(=O)OC(C)C)c1C
InChIInChI=1S/C23H30N4O4.C12H21NO3.C11H10ClN3O/c1-14(2)29-23(28)27-17-7-5-8-18(27)12-19(11-17)30-21-15(3)22(26-13-25-21)31-20-9-6-10-24-16(20)4;1-8(2)16-12(15)13-9-4-3-5-10(13)7-11(14)6-9;1-7-10(12)14-6-15-11(7)16-9-4-3-5-13-8(9)2/h6,9-10,13-14,17-19H,5,7-8,11-12H2,1-4H3;8-11,14H,3-7H2,1-2H3;3-6H,1-2H3
InChIKeyAKDWJIBMNOQJEU-UHFFFAOYSA-N
XLogP9.43
TPSA184.34 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.50
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 157140814) is 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)OC(=O)N1C2CCCC1CC(O)C2.Cc1ncccc1Oc1ncnc(Cl)c1C.Cc1ncccc1Oc1ncnc(OC2CC3CCCC(C2)N3C(=O)OC(C)C)c1C.
What is the InChIKey of 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is AKDWJIBMNOQJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4.C12H21NO3.C11H10ClN3O/c1-14(2)29-23(28)27-17-7-5-8-18(27)12-19(11-17)30-21-15(3)22(26-13-25-21)31-20-9-6-10-24-16(20)4;1-8(2)16-12(15)13-9-4-3-5-10(13)7-11(14)6-9;1-7-10(12)14-6-15-11(7)16-9-4-3-5-13-8(9)2/h6,9-10,13-14,17-19H,5,7-8,11-12H2,1-4H3;8-11,14H,3-7H2,1-2H3;3-6H,1-2H3.
What are the key properties of 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 889.50 g/mol, XLogP of 9.43, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;propan-2-yl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate;propan-2-yl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 157140814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).