4-[5-bromo-4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine

C20H26BrN5O3S — CID 134145509

IUPAC4-[5-bromo-4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)ncc3Br)CC2)c(C)c1
InChIInChI=1S/C20H26BrN5O3S/c1-15-3-4-18(16(2)13-15)30(27,28)26-7-5-24(6-8-26)19-17(21)14-22-20(23-19)25-9-11-29-12-10-25/h3-4,13-14H,5-12H2,1-2H3
InChIKeyPDPAWCAMOVBKSG-UHFFFAOYSA-N
MW496.43 g/mol
LogP2.20
Rot. Bonds4

About 4-[5-bromo-4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine

4-[5-bromo-4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine (PubChem CID 134145509) has the molecular formula C20H26BrN5O3S and a molecular weight of 496.43 g/mol. Its IUPAC name is 4-[5-bromo-4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-bromo-4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
PubChem CID134145509
Molecular FormulaC20H26BrN5O3S
Molecular Weight496.43 g/mol
Exact Mass495.09
IUPAC Name4-[5-bromo-4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)ncc3Br)CC2)c(C)c1
InChIInChI=1S/C20H26BrN5O3S/c1-15-3-4-18(16(2)13-15)30(27,28)26-7-5-24(6-8-26)19-17(21)14-22-20(23-19)25-9-11-29-12-10-25/h3-4,13-14H,5-12H2,1-2H3
InChIKeyPDPAWCAMOVBKSG-UHFFFAOYSA-N
XLogP2.20
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 52.20
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-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[5-bromo-4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine (CID 134145509) is 4-[5-bromo-4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[5-bromo-4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[5-bromo-4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine is Cc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)ncc3Br)CC2)c(C)c1.
What is the InChIKey of 4-[5-bromo-4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
The InChIKey is PDPAWCAMOVBKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O3S/c1-15-3-4-18(16(2)13-15)30(27,28)26-7-5-24(6-8-26)19-17(21)14-22-20(23-19)25-9-11-29-12-10-25/h3-4,13-14H,5-12H2,1-2H3.
What are the key properties of 4-[5-bromo-4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
4-[5-bromo-4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine has a molecular weight of 496.43 g/mol, XLogP of 2.20, 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-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 134145509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).