2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one

C23H38N6O3 — CID 135933400

IUPAC2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESCOCCN1CCN(Cc2cc(=O)[nH]c(N3CCN(C(=O)C4CCCCC4)CC3)n2)CC1
InChIInChI=1S/C23H38N6O3/c1-32-16-15-26-7-9-27(10-8-26)18-20-17-21(30)25-23(24-20)29-13-11-28(12-14-29)22(31)19-5-3-2-4-6-19/h17,19H,2-16,18H2,1H3,(H,24,25,30)
InChIKeyRXPRAMVZUPDVTD-UHFFFAOYSA-N
MW446.60 g/mol
LogP0.76
Rot. Bonds7

About 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one

2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 135933400) has the molecular formula C23H38N6O3 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
PubChem CID135933400
Molecular FormulaC23H38N6O3
Molecular Weight446.60 g/mol
Exact Mass446.30
IUPAC Name2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESCOCCN1CCN(Cc2cc(=O)[nH]c(N3CCN(C(=O)C4CCCCC4)CC3)n2)CC1
InChIInChI=1S/C23H38N6O3/c1-32-16-15-26-7-9-27(10-8-26)18-20-17-21(30)25-23(24-20)29-13-11-28(12-14-29)22(31)19-5-3-2-4-6-19/h17,19H,2-16,18H2,1H3,(H,24,25,30)
InChIKeyRXPRAMVZUPDVTD-UHFFFAOYSA-N
XLogP0.76
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (CID 135933400) is 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is COCCN1CCN(Cc2cc(=O)[nH]c(N3CCN(C(=O)C4CCCCC4)CC3)n2)CC1.
What is the InChIKey of 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is RXPRAMVZUPDVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O3/c1-32-16-15-26-7-9-27(10-8-26)18-20-17-21(30)25-23(24-20)29-13-11-28(12-14-29)22(31)19-5-3-2-4-6-19/h17,19H,2-16,18H2,1H3,(H,24,25,30).
What are the key properties of 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 446.60 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).