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

C22H30N6O2 — CID 122343519

IUPAC1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
SMILESCN1CCN(c2cc(N3CCN(C(=O)COCc4ccccc4)CC3)ncn2)CC1
InChIInChI=1S/C22H30N6O2/c1-25-7-9-26(10-8-25)20-15-21(24-18-23-20)27-11-13-28(14-12-27)22(29)17-30-16-19-5-3-2-4-6-19/h2-6,15,18H,7-14,16-17H2,1H3
InChIKeyZVRVNBGORWWCER-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.09
Rot. Bonds6

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

1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 122343519) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
PubChem CID122343519
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
SMILESCN1CCN(c2cc(N3CCN(C(=O)COCc4ccccc4)CC3)ncn2)CC1
InChIInChI=1S/C22H30N6O2/c1-25-7-9-26(10-8-25)20-15-21(24-18-23-20)27-11-13-28(14-12-27)22(29)17-30-16-19-5-3-2-4-6-19/h2-6,15,18H,7-14,16-17H2,1H3
InChIKeyZVRVNBGORWWCER-UHFFFAOYSA-N
XLogP1.09
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 122336438
2-methoxy-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343340
2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343448
1-[4-[6-(diethylamino)pyridazin-3-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 122335567
1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 122350830
1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 122343368
1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 86285845
2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 122343491
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56922983
2-methoxy-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121053948
benzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 122336449

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone (CID 122343519) is 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone is CN1CCN(c2cc(N3CCN(C(=O)COCc4ccccc4)CC3)ncn2)CC1.
What is the InChIKey of 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is ZVRVNBGORWWCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-25-7-9-26(10-8-25)20-15-21(24-18-23-20)27-11-13-28(14-12-27)22(29)17-30-16-19-5-3-2-4-6-19/h2-6,15,18H,7-14,16-17H2,1H3.
What are the key properties of 1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone?
1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 410.52 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-phenylmethoxyethanone is sourced from PubChem (CID 122343519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).