tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate

C23H32N4O4S — CID 25102997

IUPACtert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate
SMILESCN(Cc1cnc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32N4O4S/c1-23(2,3)31-22(28)27-12-10-19(11-13-27)26(4)16-17-14-24-21(25-15-17)18-6-8-20(9-7-18)32(5,29)30/h6-9,14-15,19H,10-13,16H2,1-5H3
InChIKeyQVJNSKBSGRVACX-UHFFFAOYSA-N
MW460.60 g/mol
LogP3.38
Rot. Bonds5

About tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate

tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate (PubChem CID 25102997) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate
PubChem CID25102997
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Nametert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate
SMILESCN(Cc1cnc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32N4O4S/c1-23(2,3)31-22(28)27-12-10-19(11-13-27)26(4)16-17-14-24-21(25-15-17)18-6-8-20(9-7-18)32(5,29)30/h6-9,14-15,19H,10-13,16H2,1-5H3
InChIKeyQVJNSKBSGRVACX-UHFFFAOYSA-N
XLogP3.38
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
CID 25101393
(1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
CID 25101835
(4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
CID 25101690
4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid
CID 90751359
tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate
CID 123275895
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658
tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029601
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440
tert-butyl 4-[[5-(hydroxymethyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 91234537
tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 67083252
tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate
CID 139271269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate (CID 25102997) is tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate is CN(Cc1cnc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is QVJNSKBSGRVACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-23(2,3)31-22(28)27-12-10-19(11-13-27)26(4)16-17-14-24-21(25-15-17)18-6-8-20(9-7-18)32(5,29)30/h6-9,14-15,19H,10-13,16H2,1-5H3.
What are the key properties of tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 25102997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).