butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C24H31N3O6S — CID 46701029

IUPACbutyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Oc2ncnc(Oc3ccc(S(=O)(=O)C4CC4)cc3)c2C)CC1
InChIInChI=1S/C24H31N3O6S/c1-3-4-15-31-24(28)27-13-11-19(12-14-27)33-23-17(2)22(25-16-26-23)32-18-5-7-20(8-6-18)34(29,30)21-9-10-21/h5-8,16,19,21H,3-4,9-15H2,1-2H3
InChIKeyJGIIIXSFYZPSKR-UHFFFAOYSA-N
MW489.59 g/mol
LogP4.29
Rot. Bonds9

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

butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46701029) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46701029
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Namebutyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Oc2ncnc(Oc3ccc(S(=O)(=O)C4CC4)cc3)c2C)CC1
InChIInChI=1S/C24H31N3O6S/c1-3-4-15-31-24(28)27-13-11-19(12-14-27)33-23-17(2)22(25-16-26-23)32-18-5-7-20(8-6-18)34(29,30)21-9-10-21/h5-8,16,19,21H,3-4,9-15H2,1-2H3
InChIKeyJGIIIXSFYZPSKR-UHFFFAOYSA-N
XLogP4.29
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46700959
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
butyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 150596065
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
butyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 151208440
4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid
CID 87487791
1-butoxy-4-cyclopropylsulfonylbenzene
CID 170120338
butyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate
CID 175771286
propan-2-yl 4-[6-[2-fluoro-4-(2-propan-2-yloxyethoxy)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11191059
propan-2-yl 4-[6-(3-fluoro-1-oxidopyridin-1-ium-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856747
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46701029) is butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is CCCCOC(=O)N1CCC(Oc2ncnc(Oc3ccc(S(=O)(=O)C4CC4)cc3)c2C)CC1.
What is the InChIKey of butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is JGIIIXSFYZPSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-3-4-15-31-24(28)27-13-11-19(12-14-27)33-23-17(2)22(25-16-26-23)32-18-5-7-20(8-6-18)34(29,30)21-9-10-21/h5-8,16,19,21H,3-4,9-15H2,1-2H3.
What are the key properties of butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 489.59 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46701029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).