5-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine

C21H22N4O2S — CID 1487975

IUPAC5-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine
SMILESCN1CCN(c2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22N4O2S/c1-24-12-14-25(15-13-24)21-19(28(26,27)18-10-6-3-7-11-18)16-22-20(23-21)17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3
InChIKeyZOEQUYLLJICVHU-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.73
Rot. Bonds4

About 5-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine

5-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine (PubChem CID 1487975) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine
PubChem CID1487975
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name5-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine
SMILESCN1CCN(c2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22N4O2S/c1-24-12-14-25(15-13-24)21-19(28(26,27)18-10-6-3-7-11-18)16-22-20(23-21)17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3
InChIKeyZOEQUYLLJICVHU-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine?
The IUPAC name of 5-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine (CID 1487975) is 5-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine.
What is the SMILES notation for 5-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine?
The canonical SMILES for 5-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine is CN1CCN(c2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine?
The InChIKey is ZOEQUYLLJICVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-24-12-14-25(15-13-24)21-19(28(26,27)18-10-6-3-7-11-18)16-22-20(23-21)17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine?
5-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine has a molecular weight of 394.50 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine is sourced from PubChem (CID 1487975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).