N-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine

C16H21N5O2S — CID 69225261

IUPACN-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2cccc(Nc3ncccn3)c2)CC1
InChIInChI=1S/C16H21N5O2S/c1-24(22,23)21-10-8-20(9-11-21)13-14-4-2-5-15(12-14)19-16-17-6-3-7-18-16/h2-7,12H,8-11,13H2,1H3,(H,17,18,19)
InChIKeyPNHAITUYFFFZBT-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.30
Rot. Bonds5

About N-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine

N-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine (PubChem CID 69225261) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
PubChem CID69225261
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC NameN-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2cccc(Nc3ncccn3)c2)CC1
InChIInChI=1S/C16H21N5O2S/c1-24(22,23)21-10-8-20(9-11-21)13-14-4-2-5-15(12-14)19-16-17-6-3-7-18-16/h2-7,12H,8-11,13H2,1H3,(H,17,18,19)
InChIKeyPNHAITUYFFFZBT-UHFFFAOYSA-N
XLogP1.30
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of N-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine (CID 69225261) is N-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(Cc2cccc(Nc3ncccn3)c2)CC1.
What is the InChIKey of N-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The InChIKey is PNHAITUYFFFZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-24(22,23)21-10-8-20(9-11-21)13-14-4-2-5-15(12-14)19-16-17-6-3-7-18-16/h2-7,12H,8-11,13H2,1H3,(H,17,18,19).
What are the key properties of N-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
N-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine has a molecular weight of 347.44 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 69225261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).