1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one

C23H32N6O — CID 122343368

IUPAC1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(c2cc(N3CCN(C)CC3)ncn2)CC1)c1ccccc1
InChIInChI=1S/C23H32N6O/c1-3-20(19-7-5-4-6-8-19)23(30)29-15-13-28(14-16-29)22-17-21(24-18-25-22)27-11-9-26(2)10-12-27/h4-8,17-18,20H,3,9-16H2,1-2H3
InChIKeyWCJSLORZZZEHPV-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.07
Rot. Bonds5

About 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one

1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 122343368) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID122343368
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(c2cc(N3CCN(C)CC3)ncn2)CC1)c1ccccc1
InChIInChI=1S/C23H32N6O/c1-3-20(19-7-5-4-6-8-19)23(30)29-15-13-28(14-16-29)22-17-21(24-18-25-22)27-11-9-26(2)10-12-27/h4-8,17-18,20H,3,9-16H2,1-2H3
InChIKeyWCJSLORZZZEHPV-UHFFFAOYSA-N
XLogP2.07
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one with MolForge

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Related Compounds

(2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 99754097
1-[4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 50841058
1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
CID 6467944
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
2-phenyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537149
6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 71094905
1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 122337670
2-phenyl-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]butan-1-one
CID 121145863
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 46454398
1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 122343519
1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42695575
2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122343571

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one (CID 122343368) is 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCN(c2cc(N3CCN(C)CC3)ncn2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is WCJSLORZZZEHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-3-20(19-7-5-4-6-8-19)23(30)29-15-13-28(14-16-29)22-17-21(24-18-25-22)27-11-9-26(2)10-12-27/h4-8,17-18,20H,3,9-16H2,1-2H3.
What are the key properties of 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 408.55 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 122343368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).