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

C26H37N5O6S — CID 51030808

IUPACtert-butyl 4-[5-[[4-(2-morpholin-4-ylethylsulfonyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(=O)(=O)CCN4CCOCC4)cc3)cn2)CC1
InChIInChI=1S/C26H37N5O6S/c1-26(2,3)37-25(32)31-10-8-30(9-11-31)24-27-18-22(19-28-24)36-20-21-4-6-23(7-5-21)38(33,34)17-14-29-12-15-35-16-13-29/h4-7,18-19H,8-17,20H2,1-3H3
InChIKeyCTYRZQGBTDRYPK-UHFFFAOYSA-N
MW547.68 g/mol
LogP2.22
Rot. Bonds8

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

tert-butyl 4-[5-[[4-(2-morpholin-4-ylethylsulfonyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 51030808) has the molecular formula C26H37N5O6S and a molecular weight of 547.68 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-(2-morpholin-4-ylethylsulfonyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[4-(2-morpholin-4-ylethylsulfonyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID51030808
Molecular FormulaC26H37N5O6S
Molecular Weight547.68 g/mol
Exact Mass547.25
IUPAC Nametert-butyl 4-[5-[[4-(2-morpholin-4-ylethylsulfonyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(=O)(=O)CCN4CCOCC4)cc3)cn2)CC1
InChIInChI=1S/C26H37N5O6S/c1-26(2,3)37-25(32)31-10-8-30(9-11-31)24-27-18-22(19-28-24)36-20-21-4-6-23(7-5-21)38(33,34)17-14-29-12-15-35-16-13-29/h4-7,18-19H,8-17,20H2,1-3H3
InChIKeyCTYRZQGBTDRYPK-UHFFFAOYSA-N
XLogP2.22
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[5-[[4-(2-morpholin-4-ylethylsulfonyl)phenyl]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 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51030809
tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190343
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
4-[2-[4-[4-(2-morpholin-4-ylethylsulfonyl)phenoxy]phenyl]sulfonylethyl]morpholine
CID 1099236
tert-butyl 4-[5-[2-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 156754926
tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 167450386
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-[2-(4-sulfamoylphenoxy)ethyl]piperazine-1-carboxylate
CID 46594465
tert-butyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 22179854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-(2-morpholin-4-ylethylsulfonyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[4-(2-morpholin-4-ylethylsulfonyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (CID 51030808) is tert-butyl 4-[5-[[4-(2-morpholin-4-ylethylsulfonyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[4-(2-morpholin-4-ylethylsulfonyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[4-(2-morpholin-4-ylethylsulfonyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(=O)(=O)CCN4CCOCC4)cc3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[4-(2-morpholin-4-ylethylsulfonyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is CTYRZQGBTDRYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O6S/c1-26(2,3)37-25(32)31-10-8-30(9-11-31)24-27-18-22(19-28-24)36-20-21-4-6-23(7-5-21)38(33,34)17-14-29-12-15-35-16-13-29/h4-7,18-19H,8-17,20H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[[4-(2-morpholin-4-ylethylsulfonyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[4-(2-morpholin-4-ylethylsulfonyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 547.68 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[4-(2-morpholin-4-ylethylsulfonyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 51030808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).