4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine

C20H27FN6O2S — CID 122343620

IUPAC4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2cc(N3CCN(S(=O)(=O)Cc4ccccc4F)CC3)ncn2)CC1
InChIInChI=1S/C20H27FN6O2S/c1-24-6-8-25(9-7-24)19-14-20(23-16-22-19)26-10-12-27(13-11-26)30(28,29)15-17-4-2-3-5-18(17)21/h2-5,14,16H,6-13,15H2,1H3
InChIKeyMZCCCYYUVDWRFI-UHFFFAOYSA-N
MW434.54 g/mol
LogP1.02
Rot. Bonds5

About 4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine

4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine (PubChem CID 122343620) has the molecular formula C20H27FN6O2S and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
PubChem CID122343620
Molecular FormulaC20H27FN6O2S
Molecular Weight434.54 g/mol
Exact Mass434.19
IUPAC Name4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2cc(N3CCN(S(=O)(=O)Cc4ccccc4F)CC3)ncn2)CC1
InChIInChI=1S/C20H27FN6O2S/c1-24-6-8-25(9-7-24)19-14-20(23-16-22-19)26-10-12-27(13-11-26)30(28,29)15-17-4-2-3-5-18(17)21/h2-5,14,16H,6-13,15H2,1H3
InChIKeyMZCCCYYUVDWRFI-UHFFFAOYSA-N
XLogP1.02
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 122343153
4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56922983
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 112857944
4-(4-methylpiperazin-1-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 56922206
6-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine
CID 122349232
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921546
4-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343646
4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342117
4-(4-methylpiperazin-1-yl)-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
CID 122343389
4-(2-fluorophenoxy)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 24715570
4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine
CID 20933367
6-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
CID 122349652

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine (CID 122343620) is 4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine is CN1CCN(c2cc(N3CCN(S(=O)(=O)Cc4ccccc4F)CC3)ncn2)CC1.
What is the InChIKey of 4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The InChIKey is MZCCCYYUVDWRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O2S/c1-24-6-8-25(9-7-24)19-14-20(23-16-22-19)26-10-12-27(13-11-26)30(28,29)15-17-4-2-3-5-18(17)21/h2-5,14,16H,6-13,15H2,1H3.
What are the key properties of 4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine has a molecular weight of 434.54 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 122343620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).