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

C21H28N4O4S — CID 51030809

IUPACtert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCS(=O)c1ccc(COc2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1
InChIInChI=1S/C21H28N4O4S/c1-21(2,3)29-20(26)25-11-9-24(10-12-25)19-22-13-17(14-23-19)28-15-16-5-7-18(8-6-16)30(4)27/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyGLOOSBFLEDUJDI-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.85
Rot. Bonds5

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

tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 51030809) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID51030809
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Nametert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCS(=O)c1ccc(COc2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1
InChIInChI=1S/C21H28N4O4S/c1-21(2,3)29-20(26)25-11-9-24(10-12-25)19-22-13-17(14-23-19)28-15-16-5-7-18(8-6-16)30(4)27/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyGLOOSBFLEDUJDI-UHFFFAOYSA-N
XLogP2.85
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Tert-butyl 4-(5-{[4-(methylsulfonyl)benzyl]oxy}pyrimidin-2-yl)piperazine-1-carboxylate
CID 51029601
(R)-tert-butyl 3-methyl-4-(5-(4-(methylsulfonyl)benzyloxy)pyrimidin-2-yl)piperazine-1-carboxylate
CID 51029876
Tert-butyl 3,3-dimethyl-4-(5-{[4-(methylsulfonyl)benzyl]oxy}pyrimidin-2-yl)piperazine-1-carboxylate
CID 51029877
(R)-tert-butyl 4-(5-(2-fluoro-4-(methylsulfonyl)benzyloxy)pyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 51029965
[3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 58190324
(R)-3-(trifluoromethyl)oxetan-3-yl 4-(5-(2-fluoro-4-(methylsulfonylmethyl)benzyloxy)-pyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 58190330
tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190343
tert-butyl (2S)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190347
tert-butyl (2R,5S)-2,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190389
tert-butyl (3S)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190405
tert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190423
tert-butyl (1S,4S)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 60155273

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (CID 51030809) is tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is CS(=O)c1ccc(COc2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1.
What is the InChIKey of tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is GLOOSBFLEDUJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-21(2,3)29-20(26)25-11-9-24(10-12-25)19-22-13-17(14-23-19)28-15-16-5-7-18(8-6-16)30(4)27/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 51030809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).