4-[5-bromo-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine

C22H30BrN5O3S — CID 134144611

IUPAC4-[5-bromo-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)ncc3Br)CC2)cc1
InChIInChI=1S/C22H30BrN5O3S/c1-22(2,3)17-4-6-18(7-5-17)32(29,30)28-10-8-26(9-11-28)20-19(23)16-24-21(25-20)27-12-14-31-15-13-27/h4-7,16H,8-15H2,1-3H3
InChIKeyLQGLAHQQQCWHMB-UHFFFAOYSA-N
MW524.49 g/mol
LogP2.88
Rot. Bonds4

About 4-[5-bromo-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine

4-[5-bromo-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine (PubChem CID 134144611) has the molecular formula C22H30BrN5O3S and a molecular weight of 524.49 g/mol. Its IUPAC name is 4-[5-bromo-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-bromo-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
PubChem CID134144611
Molecular FormulaC22H30BrN5O3S
Molecular Weight524.49 g/mol
Exact Mass523.13
IUPAC Name4-[5-bromo-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)ncc3Br)CC2)cc1
InChIInChI=1S/C22H30BrN5O3S/c1-22(2,3)17-4-6-18(7-5-17)32(29,30)28-10-8-26(9-11-28)20-19(23)16-24-21(25-20)27-12-14-31-15-13-27/h4-7,16H,8-15H2,1-3H3
InChIKeyLQGLAHQQQCWHMB-UHFFFAOYSA-N
XLogP2.88
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[5-bromo-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine (CID 134144611) is 4-[5-bromo-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[5-bromo-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[5-bromo-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)ncc3Br)CC2)cc1.
What is the InChIKey of 4-[5-bromo-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
The InChIKey is LQGLAHQQQCWHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN5O3S/c1-22(2,3)17-4-6-18(7-5-17)32(29,30)28-10-8-26(9-11-28)20-19(23)16-24-21(25-20)27-12-14-31-15-13-27/h4-7,16H,8-15H2,1-3H3.
What are the key properties of 4-[5-bromo-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
4-[5-bromo-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine has a molecular weight of 524.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 134144611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).