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

C19H24N4O3 — CID 135477217

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C19H24N4O3/c1-13(2)15-10-18(24)21-19(20-15)23-7-5-22(6-8-23)11-14-3-4-16-17(9-14)26-12-25-16/h3-4,9-10,13H,5-8,11-12H2,1-2H3,(H,20,21,24)
InChIKeyTZTBTDSZZXSCDR-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.94
Rot. Bonds4

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135477217) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135477217
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C19H24N4O3/c1-13(2)15-10-18(24)21-19(20-15)23-7-5-22(6-8-23)11-14-3-4-16-17(9-14)26-12-25-16/h3-4,9-10,13H,5-8,11-12H2,1-2H3,(H,20,21,24)
InChIKeyTZTBTDSZZXSCDR-UHFFFAOYSA-N
XLogP1.94
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-propan-2-yl-1H-pyrimidin-6-one (CID 135477217) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1cc(=O)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is TZTBTDSZZXSCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-13(2)15-10-18(24)21-19(20-15)23-7-5-22(6-8-23)11-14-3-4-16-17(9-14)26-12-25-16/h3-4,9-10,13H,5-8,11-12H2,1-2H3,(H,20,21,24).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-propan-2-yl-1H-pyrimidin-6-one?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 356.43 g/mol, XLogP of 1.94, 4 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-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135477217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).