4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;oxolane;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;hydroiodide

C44H62ClIN8O9 — CID 158424127

IUPAC4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;oxolane;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;hydroiodide
SMILESC1CCOC1.CC(C)OC(=O)N1CCC(O)CC1.Cc1ncccc1Oc1ncnc(Cl)c1C.Cc1ncccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C.I
InChIInChI=1S/C20H26N4O4.C11H10ClN3O.C9H17NO3.C4H8O.HI/c1-13(2)26-20(25)24-10-7-16(8-11-24)27-18-14(3)19(23-12-22-18)28-17-6-5-9-21-15(17)4;1-7-10(12)14-6-15-11(7)16-9-4-3-5-13-8(9)2;1-7(2)13-9(12)10-5-3-8(11)4-6-10;1-2-4-5-3-1;/h5-6,9,12-13,16H,7-8,10-11H2,1-4H3;3-6H,1-2H3;7-8,11H,3-6H2,1-2H3;1-4H2;1H
InChIKeyHCUYEJMIANTBSE-UHFFFAOYSA-N
MW1009.38 g/mol
LogP9.01
Rot. Bonds8

About 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;oxolane;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;hydroiodide

4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;oxolane;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;hydroiodide (PubChem CID 158424127) has the molecular formula C44H62ClIN8O9 and a molecular weight of 1009.38 g/mol. Its IUPAC name is 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;oxolane;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Name4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;oxolane;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;hydroiodide
PubChem CID158424127
Molecular FormulaC44H62ClIN8O9
Molecular Weight1009.38 g/mol
Exact Mass1008.34
IUPAC Name4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;oxolane;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;hydroiodide
SMILESC1CCOC1.CC(C)OC(=O)N1CCC(O)CC1.Cc1ncccc1Oc1ncnc(Cl)c1C.Cc1ncccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C.I
InChIInChI=1S/C20H26N4O4.C11H10ClN3O.C9H17NO3.C4H8O.HI/c1-13(2)26-20(25)24-10-7-16(8-11-24)27-18-14(3)19(23-12-22-18)28-17-6-5-9-21-15(17)4;1-7-10(12)14-6-15-11(7)16-9-4-3-5-13-8(9)2;1-7(2)13-9(12)10-5-3-8(11)4-6-10;1-2-4-5-3-1;/h5-6,9,12-13,16H,7-8,10-11H2,1-4H3;3-6H,1-2H3;7-8,11H,3-6H2,1-2H3;1-4H2;1H
InChIKeyHCUYEJMIANTBSE-UHFFFAOYSA-N
XLogP9.01
TPSA193.57 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.38
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;oxolane;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;hydroiodide?
The IUPAC name of 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;oxolane;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;hydroiodide (CID 158424127) is 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;oxolane;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;oxolane;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;hydroiodide?
The canonical SMILES for 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;oxolane;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;hydroiodide is C1CCOC1.CC(C)OC(=O)N1CCC(O)CC1.Cc1ncccc1Oc1ncnc(Cl)c1C.Cc1ncccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C.I.
What is the InChIKey of 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;oxolane;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;hydroiodide?
The InChIKey is HCUYEJMIANTBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4.C11H10ClN3O.C9H17NO3.C4H8O.HI/c1-13(2)26-20(25)24-10-7-16(8-11-24)27-18-14(3)19(23-12-22-18)28-17-6-5-9-21-15(17)4;1-7-10(12)14-6-15-11(7)16-9-4-3-5-13-8(9)2;1-7(2)13-9(12)10-5-3-8(11)4-6-10;1-2-4-5-3-1;/h5-6,9,12-13,16H,7-8,10-11H2,1-4H3;3-6H,1-2H3;7-8,11H,3-6H2,1-2H3;1-4H2;1H.
What are the key properties of 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;oxolane;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;hydroiodide?
4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;oxolane;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;hydroiodide has a molecular weight of 1009.38 g/mol, XLogP of 9.01, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;oxolane;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 158424127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).