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

C22H24N4O3 — CID 9116621

IUPAC2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)n12
InChIInChI=1S/C22H24N4O3/c1-16-3-2-4-21-23-18(12-22(27)26(16)21)14-25-9-7-24(8-10-25)13-17-5-6-19-20(11-17)29-15-28-19/h2-6,11-12H,7-10,13-15H2,1H3
InChIKeyLMGSUKHDUUFPDA-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.05
Rot. Bonds4

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

2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 9116621) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID9116621
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)n12
InChIInChI=1S/C22H24N4O3/c1-16-3-2-4-21-23-18(12-22(27)26(16)21)14-25-9-7-24(8-10-25)13-17-5-6-19-20(11-17)29-15-28-19/h2-6,11-12H,7-10,13-15H2,1H3
InChIKeyLMGSUKHDUUFPDA-UHFFFAOYSA-N
XLogP2.05
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 9116621) is 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)n12.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is LMGSUKHDUUFPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-16-3-2-4-21-23-18(12-22(27)26(16)21)14-25-9-7-24(8-10-25)13-17-5-6-19-20(11-17)29-15-28-19/h2-6,11-12H,7-10,13-15H2,1H3.
What are the key properties of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 392.46 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 9116621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).