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

C16H20N4O2S — CID 1484764

IUPAC4-(4-methylpiperazin-1-yl)-5-methylsulfonyl-2-phenylpyrimidine
SMILESCN1CCN(c2nc(-c3ccccc3)ncc2S(C)(=O)=O)CC1
InChIInChI=1S/C16H20N4O2S/c1-19-8-10-20(11-9-19)16-14(23(2,21)22)12-17-15(18-16)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyJZQNRPFMLZZUCF-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.30
Rot. Bonds3

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

4-(4-methylpiperazin-1-yl)-5-methylsulfonyl-2-phenylpyrimidine (PubChem CID 1484764) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-5-methylsulfonyl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-5-methylsulfonyl-2-phenylpyrimidine
PubChem CID1484764
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name4-(4-methylpiperazin-1-yl)-5-methylsulfonyl-2-phenylpyrimidine
SMILESCN1CCN(c2nc(-c3ccccc3)ncc2S(C)(=O)=O)CC1
InChIInChI=1S/C16H20N4O2S/c1-19-8-10-20(11-9-19)16-14(23(2,21)22)12-17-15(18-16)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyJZQNRPFMLZZUCF-UHFFFAOYSA-N
XLogP1.30
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-5-methylsulfonyl-2-phenylpyrimidine?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-5-methylsulfonyl-2-phenylpyrimidine (CID 1484764) is 4-(4-methylpiperazin-1-yl)-5-methylsulfonyl-2-phenylpyrimidine.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-5-methylsulfonyl-2-phenylpyrimidine?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-5-methylsulfonyl-2-phenylpyrimidine is CN1CCN(c2nc(-c3ccccc3)ncc2S(C)(=O)=O)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-5-methylsulfonyl-2-phenylpyrimidine?
The InChIKey is JZQNRPFMLZZUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-19-8-10-20(11-9-19)16-14(23(2,21)22)12-17-15(18-16)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-5-methylsulfonyl-2-phenylpyrimidine?
4-(4-methylpiperazin-1-yl)-5-methylsulfonyl-2-phenylpyrimidine has a molecular weight of 332.43 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-5-methylsulfonyl-2-phenylpyrimidine is sourced from PubChem (CID 1484764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).