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

C23H32N4O5S — CID 51029877

IUPACtert-butyl 3,3-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)C(C)(C)C1
InChIInChI=1S/C23H32N4O5S/c1-22(2,3)32-21(28)26-11-12-27(23(4,5)16-26)20-24-13-18(14-25-20)31-15-17-7-9-19(10-8-17)33(6,29)30/h7-10,13-14H,11-12,15-16H2,1-6H3
InChIKeyVAOPWNNCICWMMV-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.29
Rot. Bonds5

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

tert-butyl 3,3-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 51029877) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID51029877
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Nametert-butyl 3,3-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)C(C)(C)C1
InChIInChI=1S/C23H32N4O5S/c1-22(2,3)32-21(28)26-11-12-27(23(4,5)16-26)20-24-13-18(14-25-20)31-15-17-7-9-19(10-8-17)33(6,29)30/h7-10,13-14H,11-12,15-16H2,1-6H3
InChIKeyVAOPWNNCICWMMV-UHFFFAOYSA-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 3,3-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (CID 51029877) is tert-butyl 3,3-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)C(C)(C)C1.
What is the InChIKey of tert-butyl 3,3-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is VAOPWNNCICWMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-22(2,3)32-21(28)26-11-12-27(23(4,5)16-26)20-24-13-18(14-25-20)31-15-17-7-9-19(10-8-17)33(6,29)30/h7-10,13-14H,11-12,15-16H2,1-6H3.
What are the key properties of tert-butyl 3,3-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 3,3-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 3,3-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 51029877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).