4-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclohexyl-6-methylpyrimidin-2-amine

C21H29N5O2S — CID 50945908

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclohexyl-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc(NC2CCCCC2)n1
InChIInChI=1S/C21H29N5O2S/c1-17-16-20(24-21(22-17)23-18-8-4-2-5-9-18)25-12-14-26(15-13-25)29(27,28)19-10-6-3-7-11-19/h3,6-7,10-11,16,18H,2,4-5,8-9,12-15H2,1H3,(H,22,23,24)
InChIKeyPXGBOKFIVFSGSM-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.04
Rot. Bonds5

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclohexyl-6-methylpyrimidin-2-amine

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclohexyl-6-methylpyrimidin-2-amine (PubChem CID 50945908) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclohexyl-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclohexyl-6-methylpyrimidin-2-amine
PubChem CID50945908
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclohexyl-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc(NC2CCCCC2)n1
InChIInChI=1S/C21H29N5O2S/c1-17-16-20(24-21(22-17)23-18-8-4-2-5-9-18)25-12-14-26(15-13-25)29(27,28)19-10-6-3-7-11-19/h3,6-7,10-11,16,18H,2,4-5,8-9,12-15H2,1H3,(H,22,23,24)
InChIKeyPXGBOKFIVFSGSM-UHFFFAOYSA-N
XLogP3.04
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-4-methyl-6-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pyrimidin-2-amine
CID 122348324
N-cyclohexyl-4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine
CID 53049012
N-cycloheptyl-4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112923831
[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 50946262
N-cyclopropyl-4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112907588
1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 121090230
[4-[2-(cycloheptylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112923752
[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 121090271
1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 121090227
2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121090269
N-cyclopropyl-4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
CID 112907585
N-ethyl-4-methyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-amine
CID 53047728

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclohexyl-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclohexyl-6-methylpyrimidin-2-amine (CID 50945908) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclohexyl-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclohexyl-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclohexyl-6-methylpyrimidin-2-amine is Cc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc(NC2CCCCC2)n1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclohexyl-6-methylpyrimidin-2-amine?
The InChIKey is PXGBOKFIVFSGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-17-16-20(24-21(22-17)23-18-8-4-2-5-9-18)25-12-14-26(15-13-25)29(27,28)19-10-6-3-7-11-19/h3,6-7,10-11,16,18H,2,4-5,8-9,12-15H2,1H3,(H,22,23,24).
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclohexyl-6-methylpyrimidin-2-amine?
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclohexyl-6-methylpyrimidin-2-amine has a molecular weight of 415.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclohexyl-6-methylpyrimidin-2-amine is sourced from PubChem (CID 50945908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).