tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate

C51H65Cl3N6O16S2 — CID 159203346

IUPACtert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)Cl.COc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.COc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C24H30ClN3O7S.C23H28ClN3O7S.C4H7ClO2/c1-24(2,3)35-23(29)28-11-9-15(10-12-28)33-21-20(32-4)22(27-14-26-21)34-19-8-7-17(13-18(19)25)36(30,31)16-5-6-16;1-14(2)32-23(28)27-10-8-15(9-11-27)33-21-20(31-3)22(26-13-25-21)34-19-7-6-17(12-18(19)24)35(29,30)16-4-5-16;1-3(2)7-4(5)6/h7-8,13-16H,5-6,9-12H2,1-4H3;6-7,12-16H,4-5,8-11H2,1-3H3;3H,1-2H3
InChIKeyKPOMJNUCQKPSSC-UHFFFAOYSA-N
MW1188.60 g/mol
LogP10.67
Rot. Bonds16

About tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 159203346) has the molecular formula C51H65Cl3N6O16S2 and a molecular weight of 1188.60 g/mol. Its IUPAC name is tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID159203346
Molecular FormulaC51H65Cl3N6O16S2
Molecular Weight1188.60 g/mol
Exact Mass1186.30
IUPAC Nametert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)Cl.COc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.COc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C24H30ClN3O7S.C23H28ClN3O7S.C4H7ClO2/c1-24(2,3)35-23(29)28-11-9-15(10-12-28)33-21-20(32-4)22(27-14-26-21)34-19-8-7-17(13-18(19)25)36(30,31)16-5-6-16;1-14(2)32-23(28)27-10-8-15(9-11-27)33-21-20(31-3)22(26-13-25-21)34-19-7-6-17(12-18(19)24)35(29,30)16-4-5-16;1-3(2)7-4(5)6/h7-8,13-16H,5-6,9-12H2,1-4H3;6-7,12-16H,4-5,8-11H2,1-3H3;3H,1-2H3
InChIKeyKPOMJNUCQKPSSC-UHFFFAOYSA-N
XLogP10.67
TPSA260.60 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.60
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 159203346) is tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)Cl.COc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.COc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is KPOMJNUCQKPSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O7S.C23H28ClN3O7S.C4H7ClO2/c1-24(2,3)35-23(29)28-11-9-15(10-12-28)33-21-20(32-4)22(27-14-26-21)34-19-8-7-17(13-18(19)25)36(30,31)16-5-6-16;1-14(2)32-23(28)27-10-8-15(9-11-27)33-21-20(31-3)22(26-13-25-21)34-19-7-6-17(12-18(19)24)35(29,30)16-4-5-16;1-3(2)7-4(5)6/h7-8,13-16H,5-6,9-12H2,1-4H3;6-7,12-16H,4-5,8-11H2,1-3H3;3H,1-2H3.
What are the key properties of tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 1188.60 g/mol, XLogP of 10.67, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 159203346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).