tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol

C48H63ClN6O12S2 — CID 161197202

IUPACtert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol
SMILESCc1c(Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.O=S(=O)(c1ccc(O)cc1)C1CC1
InChIInChI=1S/C24H31N3O6S.C15H22ClN3O3.C9H10O3S/c1-16-21(31-17-5-7-19(8-6-17)34(29,30)20-9-10-20)25-15-26-22(16)32-18-11-13-27(14-12-18)23(28)33-24(2,3)4;1-10-12(16)17-9-18-13(10)21-11-5-7-19(8-6-11)14(20)22-15(2,3)4;10-7-1-3-8(4-2-7)13(11,12)9-5-6-9/h5-8,15,18,20H,9-14H2,1-4H3;9,11H,5-8H2,1-4H3;1-4,9-10H,5-6H2
InChIKeyUUMSCVWCDBGEHQ-UHFFFAOYSA-N
MW1015.65 g/mol
LogP8.84
Rot. Bonds10

About tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol

tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol (PubChem CID 161197202) has the molecular formula C48H63ClN6O12S2 and a molecular weight of 1015.65 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol
PubChem CID161197202
Molecular FormulaC48H63ClN6O12S2
Molecular Weight1015.65 g/mol
Exact Mass1014.36
IUPAC Nametert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol
SMILESCc1c(Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.O=S(=O)(c1ccc(O)cc1)C1CC1
InChIInChI=1S/C24H31N3O6S.C15H22ClN3O3.C9H10O3S/c1-16-21(31-17-5-7-19(8-6-17)34(29,30)20-9-10-20)25-15-26-22(16)32-18-11-13-27(14-12-18)23(28)33-24(2,3)4;1-10-12(16)17-9-18-13(10)21-11-5-7-19(8-6-11)14(20)22-15(2,3)4;10-7-1-3-8(4-2-7)13(11,12)9-5-6-9/h5-8,15,18,20H,9-14H2,1-4H3;9,11H,5-8H2,1-4H3;1-4,9-10H,5-6H2
InChIKeyUUMSCVWCDBGEHQ-UHFFFAOYSA-N
XLogP8.84
TPSA226.84 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.65
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol with MolForge

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Related Compounds

butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701029
tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 157286998
tert-butyl 4-[6-[4-(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67517114
tert-butyl 4-[6-[4-[(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68750369
tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58487753
tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414647
tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate
CID 71243156
tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate
CID 90008246
4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid
CID 87487791
tert-butyl 4-(5-methyl-6-piperazin-1-ylpyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 135219469
butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46700959
tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol?
The IUPAC name of tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol (CID 161197202) is tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol.
What is the SMILES notation for tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol?
The canonical SMILES for tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol is Cc1c(Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.O=S(=O)(c1ccc(O)cc1)C1CC1.
What is the InChIKey of tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol?
The InChIKey is UUMSCVWCDBGEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S.C15H22ClN3O3.C9H10O3S/c1-16-21(31-17-5-7-19(8-6-17)34(29,30)20-9-10-20)25-15-26-22(16)32-18-11-13-27(14-12-18)23(28)33-24(2,3)4;1-10-12(16)17-9-18-13(10)21-11-5-7-19(8-6-11)14(20)22-15(2,3)4;10-7-1-3-8(4-2-7)13(11,12)9-5-6-9/h5-8,15,18,20H,9-14H2,1-4H3;9,11H,5-8H2,1-4H3;1-4,9-10H,5-6H2.
What are the key properties of tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol?
tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol has a molecular weight of 1015.65 g/mol, XLogP of 8.84, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol is sourced from PubChem (CID 161197202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).