3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one

C19H22N4O4 — CID 77088462

IUPAC3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
SMILESCOc1ccnc(N2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C19H22N4O4/c1-25-17-6-7-20-19(21-17)23-10-8-22(9-11-23)18(24)5-3-14-2-4-15-16(12-14)27-13-26-15/h2,4,6-7,12H,3,5,8-11,13H2,1H3
InChIKeyINONDIUGDVVBQA-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.50
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 77088462) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
PubChem CID77088462
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
SMILESCOc1ccnc(N2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C19H22N4O4/c1-25-17-6-7-20-19(21-17)23-10-8-22(9-11-23)18(24)5-3-14-2-4-15-16(12-14)27-13-26-15/h2,4,6-7,12H,3,5,8-11,13H2,1H3
InChIKeyINONDIUGDVVBQA-UHFFFAOYSA-N
XLogP1.50
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
CID 56798160
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55540430
1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone
CID 60550304
3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 110419876
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 38349515
1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 56799033
3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 41388418
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
3-[5-(4-methoxypyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 70727313

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one (CID 77088462) is 3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one is COc1ccnc(N2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is INONDIUGDVVBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-25-17-6-7-20-19(21-17)23-10-8-22(9-11-23)18(24)5-3-14-2-4-15-16(12-14)27-13-26-15/h2,4,6-7,12H,3,5,8-11,13H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 370.41 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 77088462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).