tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane

C49H67Cl4FN8O9 — CID 157355863

IUPACtert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)N1C2CCC1CC(O)C2.Cc1c(Cl)ncnc1Cl.Cc1c(Oc2cccnc2Cl)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C.Oc1cccnc1Cl.[2H]CF
InChIInChI=1S/C22H27ClN4O4.C12H21NO3.C5H4Cl2N2.C5H4ClNO.C4H8O.CH3F/c1-13-19(25-12-26-20(13)30-17-6-5-9-24-18(17)23)29-16-10-14-7-8-15(11-16)27(14)21(28)31-22(2,3)4;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-3-4(6)8-2-9-5(3)7;6-5-4(8)2-1-3-7-5;1-2-4-5-3-1;1-2/h5-6,9,12,14-16H,7-8,10-11H2,1-4H3;8-10,14H,4-7H2,1-3H3;2H,1H3;1-3,8H;1-4H2;1H3/i;;;;;1D
InChIKeyBIBOJXPEBBVAJD-WTMQMJMGSA-N
MW1073.94 g/mol
LogP11.76
Rot. Bonds4

About tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane

tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane (PubChem CID 157355863) has the molecular formula C49H67Cl4FN8O9 and a molecular weight of 1073.94 g/mol. Its IUPAC name is tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane.

Molecular Properties

Compound Nametert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane
PubChem CID157355863
Molecular FormulaC49H67Cl4FN8O9
Molecular Weight1073.94 g/mol
Exact Mass1071.38
IUPAC Nametert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)N1C2CCC1CC(O)C2.Cc1c(Cl)ncnc1Cl.Cc1c(Oc2cccnc2Cl)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C.Oc1cccnc1Cl.[2H]CF
InChIInChI=1S/C22H27ClN4O4.C12H21NO3.C5H4Cl2N2.C5H4ClNO.C4H8O.CH3F/c1-13-19(25-12-26-20(13)30-17-6-5-9-24-18(17)23)29-16-10-14-7-8-15(11-16)27(14)21(28)31-22(2,3)4;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-3-4(6)8-2-9-5(3)7;6-5-4(8)2-1-3-7-5;1-2-4-5-3-1;1-2/h5-6,9,12,14-16H,7-8,10-11H2,1-4H3;8-10,14H,4-7H2,1-3H3;2H,1H3;1-3,8H;1-4H2;1H3/i;;;;;1D
InChIKeyBIBOJXPEBBVAJD-WTMQMJMGSA-N
XLogP11.76
TPSA204.57 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.94
LogP ≤ 511.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane?
The IUPAC name of tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane (CID 157355863) is tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane.
What is the SMILES notation for tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane?
The canonical SMILES for tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane is C1CCOC1.CC(C)(C)OC(=O)N1C2CCC1CC(O)C2.Cc1c(Cl)ncnc1Cl.Cc1c(Oc2cccnc2Cl)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C.Oc1cccnc1Cl.[2H]CF.
What is the InChIKey of tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane?
The InChIKey is BIBOJXPEBBVAJD-WTMQMJMGSA-N. The full InChI is InChI=1S/C22H27ClN4O4.C12H21NO3.C5H4Cl2N2.C5H4ClNO.C4H8O.CH3F/c1-13-19(25-12-26-20(13)30-17-6-5-9-24-18(17)23)29-16-10-14-7-8-15(11-16)27(14)21(28)31-22(2,3)4;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-3-4(6)8-2-9-5(3)7;6-5-4(8)2-1-3-7-5;1-2-4-5-3-1;1-2/h5-6,9,12,14-16H,7-8,10-11H2,1-4H3;8-10,14H,4-7H2,1-3H3;2H,1H3;1-3,8H;1-4H2;1H3/i;;;;;1D.
What are the key properties of tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane?
tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane has a molecular weight of 1073.94 g/mol, XLogP of 11.76, 4 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-chloropyridin-3-ol;deuterio(fluoro)methane;4,6-dichloro-5-methylpyrimidine;oxolane is sourced from PubChem (CID 157355863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).