tert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate

C22H30N4O5S — CID 58190423

IUPACtert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N4O5S/c1-16-14-25(10-11-26(16)21(27)31-22(2,3)4)20-23-12-18(13-24-20)30-15-17-6-8-19(9-7-17)32(5,28)29/h6-9,12-13,16H,10-11,14-15H2,1-5H3/t16-/m1/s1
InChIKeyXEKZYGCNVPYPIU-MRXNPFEDSA-N
MW462.57 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 58190423) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID58190423
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Nametert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N4O5S/c1-16-14-25(10-11-26(16)21(27)31-22(2,3)4)20-23-12-18(13-24-20)30-15-17-6-8-19(9-7-17)32(5,28)29/h6-9,12-13,16H,10-11,14-15H2,1-5H3/t16-/m1/s1
InChIKeyXEKZYGCNVPYPIU-MRXNPFEDSA-N
XLogP2.90
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (CID 58190423) is tert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is XEKZYGCNVPYPIU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-16-14-25(10-11-26(16)21(27)31-22(2,3)4)20-23-12-18(13-24-20)30-15-17-6-8-19(9-7-17)32(5,28)29/h6-9,12-13,16H,10-11,14-15H2,1-5H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 462.57 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58190423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).