2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-pentyl-1H-pyrimidin-6-one

C22H30N4O3 — CID 135519728

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-pentyl-1H-pyrimidin-6-one
SMILESCCCCCc1c(C)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c1=O
InChIInChI=1S/C22H30N4O3/c1-3-4-5-6-18-16(2)23-22(24-21(18)27)26-11-9-25(10-12-26)14-17-7-8-19-20(13-17)29-15-28-19/h7-8,13H,3-6,9-12,14-15H2,1-2H3,(H,23,24,27)
InChIKeyGZVWBAFESSTNTQ-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.86
Rot. Bonds7

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-pentyl-1H-pyrimidin-6-one

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-pentyl-1H-pyrimidin-6-one (PubChem CID 135519728) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-pentyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-pentyl-1H-pyrimidin-6-one
PubChem CID135519728
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-pentyl-1H-pyrimidin-6-one
SMILESCCCCCc1c(C)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c1=O
InChIInChI=1S/C22H30N4O3/c1-3-4-5-6-18-16(2)23-22(24-21(18)27)26-11-9-25(10-12-26)14-17-7-8-19-20(13-17)29-15-28-19/h7-8,13H,3-6,9-12,14-15H2,1-2H3,(H,23,24,27)
InChIKeyGZVWBAFESSTNTQ-UHFFFAOYSA-N
XLogP2.86
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-pentyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-pentyl-1H-pyrimidin-6-one (CID 135519728) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-pentyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-pentyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-pentyl-1H-pyrimidin-6-one is CCCCCc1c(C)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c1=O.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-pentyl-1H-pyrimidin-6-one?
The InChIKey is GZVWBAFESSTNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-3-4-5-6-18-16(2)23-22(24-21(18)27)26-11-9-25(10-12-26)14-17-7-8-19-20(13-17)29-15-28-19/h7-8,13H,3-6,9-12,14-15H2,1-2H3,(H,23,24,27).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-pentyl-1H-pyrimidin-6-one?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-pentyl-1H-pyrimidin-6-one has a molecular weight of 398.51 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-pentyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135519728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).