4-[4-(5-bromo-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile

C19H21BrN6O3S — CID 134141669

IUPAC4-[4-(5-bromo-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)ncc3Br)CC2)cc1
InChIInChI=1S/C19H21BrN6O3S/c20-17-14-22-19(25-9-11-29-12-10-25)23-18(17)24-5-7-26(8-6-24)30(27,28)16-3-1-15(13-21)2-4-16/h1-4,14H,5-12H2
InChIKeyKBIZAQZMSIWUKM-UHFFFAOYSA-N
MW493.39 g/mol
LogP1.46
Rot. Bonds4

About 4-[4-(5-bromo-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(5-bromo-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 134141669) has the molecular formula C19H21BrN6O3S and a molecular weight of 493.39 g/mol. Its IUPAC name is 4-[4-(5-bromo-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(5-bromo-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID134141669
Molecular FormulaC19H21BrN6O3S
Molecular Weight493.39 g/mol
Exact Mass492.06
IUPAC Name4-[4-(5-bromo-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)ncc3Br)CC2)cc1
InChIInChI=1S/C19H21BrN6O3S/c20-17-14-22-19(25-9-11-29-12-10-25)23-18(17)24-5-7-26(8-6-24)30(27,28)16-3-1-15(13-21)2-4-16/h1-4,14H,5-12H2
InChIKeyKBIZAQZMSIWUKM-UHFFFAOYSA-N
XLogP1.46
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(5-bromo-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 134141669) is 4-[4-(5-bromo-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(5-bromo-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(5-bromo-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)ncc3Br)CC2)cc1.
What is the InChIKey of 4-[4-(5-bromo-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is KBIZAQZMSIWUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O3S/c20-17-14-22-19(25-9-11-29-12-10-25)23-18(17)24-5-7-26(8-6-24)30(27,28)16-3-1-15(13-21)2-4-16/h1-4,14H,5-12H2.
What are the key properties of 4-[4-(5-bromo-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(5-bromo-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 493.39 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 134141669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).