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

C18H22N4O3 — CID 135515832

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1C
InChIInChI=1S/C18H22N4O3/c1-12-13(2)19-18(20-17(12)23)22-7-5-21(6-8-22)10-14-3-4-15-16(9-14)25-11-24-15/h3-4,9H,5-8,10-11H2,1-2H3,(H,19,20,23)
InChIKeyVZGHLUNDOBBUGV-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.44
Rot. Bonds3

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 135515832) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID135515832
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1C
InChIInChI=1S/C18H22N4O3/c1-12-13(2)19-18(20-17(12)23)22-7-5-21(6-8-22)10-14-3-4-15-16(9-14)25-11-24-15/h3-4,9H,5-8,10-11H2,1-2H3,(H,19,20,23)
InChIKeyVZGHLUNDOBBUGV-UHFFFAOYSA-N
XLogP1.44
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate
CID 135762473
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one
CID 135587536
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135762469
2-(4-ethylpiperazin-1-yl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 135417578
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135515959
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 1263753
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one
CID 45494575
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine
CID 112881940
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 121174182
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 171999088

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one (CID 135515832) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1C.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is VZGHLUNDOBBUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-13(2)19-18(20-17(12)23)22-7-5-21(6-8-22)10-14-3-4-15-16(9-14)25-11-24-15/h3-4,9H,5-8,10-11H2,1-2H3,(H,19,20,23).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 342.40 g/mol, XLogP of 1.44, 3 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]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135515832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).