5-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine

C22H24N4O2S — CID 1488909

IUPAC5-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine
SMILESCc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)nc2N2CCN(C)CC2)cc1
InChIInChI=1S/C22H24N4O2S/c1-17-8-10-19(11-9-17)29(27,28)20-16-23-21(18-6-4-3-5-7-18)24-22(20)26-14-12-25(2)13-15-26/h3-11,16H,12-15H2,1-2H3
InChIKeyIJROMUTUCWCBDZ-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.04
Rot. Bonds4

About 5-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine

5-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine (PubChem CID 1488909) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine
PubChem CID1488909
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name5-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine
SMILESCc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)nc2N2CCN(C)CC2)cc1
InChIInChI=1S/C22H24N4O2S/c1-17-8-10-19(11-9-17)29(27,28)20-16-23-21(18-6-4-3-5-7-18)24-22(20)26-14-12-25(2)13-15-26/h3-11,16H,12-15H2,1-2H3
InChIKeyIJROMUTUCWCBDZ-UHFFFAOYSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine (CID 1488909) is 5-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine is Cc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)nc2N2CCN(C)CC2)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine?
The InChIKey is IJROMUTUCWCBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-17-8-10-19(11-9-17)29(27,28)20-16-23-21(18-6-4-3-5-7-18)24-22(20)26-14-12-25(2)13-15-26/h3-11,16H,12-15H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine?
5-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine has a molecular weight of 408.53 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine is sourced from PubChem (CID 1488909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).