4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one

C28H46N6O2 — CID 137252555

IUPAC4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
SMILESO=C(CCC1CCCC1)N1CCCN(c2nc(CN3CCN(C4CCCCC4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C28H46N6O2/c35-26-21-24(22-31-15-17-32(18-16-31)25-9-2-1-3-10-25)29-28(30-26)34-14-6-13-33(19-20-34)27(36)12-11-23-7-4-5-8-23/h21,23,25H,1-20,22H2,(H,29,30,35)
InChIKeyHPBLBZALAZAPHY-UHFFFAOYSA-N
MW498.72 g/mol
LogP3.23
Rot. Bonds7

About 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one

4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one (PubChem CID 137252555) has the molecular formula C28H46N6O2 and a molecular weight of 498.72 g/mol. Its IUPAC name is 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
PubChem CID137252555
Molecular FormulaC28H46N6O2
Molecular Weight498.72 g/mol
Exact Mass498.37
IUPAC Name4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
SMILESO=C(CCC1CCCC1)N1CCCN(c2nc(CN3CCN(C4CCCCC4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C28H46N6O2/c35-26-21-24(22-31-15-17-32(18-16-31)25-9-2-1-3-10-25)29-28(30-26)34-14-6-13-33(19-20-34)27(36)12-11-23-7-4-5-8-23/h21,23,25H,1-20,22H2,(H,29,30,35)
InChIKeyHPBLBZALAZAPHY-UHFFFAOYSA-N
XLogP3.23
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.72
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-(2-methylcyclohexyl)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]acetamide
CID 136560396
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 137154125
6-[(4-Methylpiperidin-1-YL)methyl]-2-(4-octanoylpiperazin-1-YL)-3,4-dihydropyrimidin-4-one
CID 135933238
2-(4-Cyclohexanecarbonyl-1,4-diazepan-1-YL)-6-[(4-cyclohexylpiperazin-1-YL)methyl]-3,4-dihydropyrimidin-4-one
CID 135933403
6-[(4-Cyclohexylpiperazin-1-YL)methyl]-2-(4-cyclopentanecarbonyl-1,4-diazepan-1-YL)-3,4-dihydropyrimidin-4-one
CID 135933405
N-[(1R)-2-methyl-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]propyl]cyclohexanecarboxamide
CID 135963260
N-[(1S)-2-methyl-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]propyl]cyclohexanecarboxamide
CID 135963261
N-[[2-(4-methylpiperidin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]cyclohexanecarboxamide
CID 135963523
2-cyclopentyl-N-[[2-(4-methylpiperidin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]acetamide
CID 135963524
(1R,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 136108266
N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 136252509
N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]propyl]cyclohexanecarboxamide
CID 136252581

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one (CID 137252555) is 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one is O=C(CCC1CCCC1)N1CCCN(c2nc(CN3CCN(C4CCCCC4)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one?
The InChIKey is HPBLBZALAZAPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N6O2/c35-26-21-24(22-31-15-17-32(18-16-31)25-9-2-1-3-10-25)29-28(30-26)34-14-6-13-33(19-20-34)27(36)12-11-23-7-4-5-8-23/h21,23,25H,1-20,22H2,(H,29,30,35).
What are the key properties of 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one?
4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one has a molecular weight of 498.72 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137252555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).