tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate

C23H32N4O5S — CID 58190343

IUPACtert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C23H32N4O5S/c1-16-13-26(22(28)32-23(3,4)5)14-17(2)27(16)21-24-11-19(12-25-21)31-15-18-7-9-20(10-8-18)33(6,29)30/h7-12,16-17H,13-15H2,1-6H3/t16-,17+
InChIKeyRKLGJSYZCKSOIU-CALCHBBNSA-N
MW476.60 g/mol
LogP3.29
Rot. Bonds5

About tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 58190343) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID58190343
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Nametert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C23H32N4O5S/c1-16-13-26(22(28)32-23(3,4)5)14-17(2)27(16)21-24-11-19(12-25-21)31-15-18-7-9-20(10-8-18)33(6,29)30/h7-12,16-17H,13-15H2,1-6H3/t16-,17+
InChIKeyRKLGJSYZCKSOIU-CALCHBBNSA-N
XLogP3.29
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029601
tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 51029878
tert-butyl (1R,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 58190382
tert-butyl 4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
CID 172678363
tert-butyl 3,5-dimethyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 59406986
[3-(trifluoromethyl)oxetan-3-yl] (3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190365
tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 167450386
tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 58190325
2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide
CID 173040847
tert-butyl 4-[5-[[4-(2-morpholin-4-ylethylsulfonyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51030808
tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51030809
tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate
CID 59324865

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (CID 58190343) is tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1.
What is the InChIKey of tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is RKLGJSYZCKSOIU-CALCHBBNSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-16-13-26(22(28)32-23(3,4)5)14-17(2)27(16)21-24-11-19(12-25-21)31-15-18-7-9-20(10-8-18)33(6,29)30/h7-12,16-17H,13-15H2,1-6H3/t16-,17+.
What are the key properties of tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58190343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).