4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one

C25H35ClN6O2 — CID 135933353

IUPAC4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCCCCC(=O)N1CCN(c2nc(CN3CCN(Cc4ccc(Cl)cc4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C25H35ClN6O2/c1-2-3-4-24(34)31-13-15-32(16-14-31)25-27-22(17-23(33)28-25)19-30-11-9-29(10-12-30)18-20-5-7-21(26)8-6-20/h5-8,17H,2-4,9-16,18-19H2,1H3,(H,27,28,33)
InChIKeyKOFHVMXSZNVCDM-UHFFFAOYSA-N
MW487.05 g/mol
LogP2.58
Rot. Bonds8

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

4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 135933353) has the molecular formula C25H35ClN6O2 and a molecular weight of 487.05 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID135933353
Molecular FormulaC25H35ClN6O2
Molecular Weight487.05 g/mol
Exact Mass486.25
IUPAC Name4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCCCCC(=O)N1CCN(c2nc(CN3CCN(Cc4ccc(Cl)cc4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C25H35ClN6O2/c1-2-3-4-24(34)31-13-15-32(16-14-31)25-27-22(17-23(33)28-25)19-30-11-9-29(10-12-30)18-20-5-7-21(26)8-6-20/h5-8,17H,2-4,9-16,18-19H2,1H3,(H,27,28,33)
InChIKeyKOFHVMXSZNVCDM-UHFFFAOYSA-N
XLogP2.58
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.05
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
CID 135933355
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933432
2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 136811682
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one
CID 110398877
2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933334
2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933282
4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933396
4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933156
4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933372
2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 136836751
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933258
4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136742984

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one (CID 135933353) is 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one is CCCCC(=O)N1CCN(c2nc(CN3CCN(Cc4ccc(Cl)cc4)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is KOFHVMXSZNVCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN6O2/c1-2-3-4-24(34)31-13-15-32(16-14-31)25-27-22(17-23(33)28-25)19-30-11-9-29(10-12-30)18-20-5-7-21(26)8-6-20/h5-8,17H,2-4,9-16,18-19H2,1H3,(H,27,28,33).
What are the key properties of 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one?
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 487.05 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135933353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).