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

C20H24N4O5 — CID 135762473

IUPACmethyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1c(C)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c1=O
InChIInChI=1S/C20H24N4O5/c1-13-15(10-18(25)27-2)19(26)22-20(21-13)24-7-5-23(6-8-24)11-14-3-4-16-17(9-14)29-12-28-16/h3-4,9H,5-8,10-12H2,1-2H3,(H,21,22,26)
InChIKeyLVCODUPAXJROEE-UHFFFAOYSA-N
MW400.44 g/mol
LogP0.84
Rot. Bonds5

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

methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate (PubChem CID 135762473) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate
PubChem CID135762473
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Namemethyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1c(C)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c1=O
InChIInChI=1S/C20H24N4O5/c1-13-15(10-18(25)27-2)19(26)22-20(21-13)24-7-5-23(6-8-24)11-14-3-4-16-17(9-14)29-12-28-16/h3-4,9H,5-8,10-12H2,1-2H3,(H,21,22,26)
InChIKeyLVCODUPAXJROEE-UHFFFAOYSA-N
XLogP0.84
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135515832
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one
CID 135587536
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 100816951
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135762469
methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 3703126
methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920728
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide
CID 46028433
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine
CID 112881940
methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 50925668

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate (CID 135762473) is methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate is COC(=O)Cc1c(C)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c1=O.
What is the InChIKey of methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate?
The InChIKey is LVCODUPAXJROEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-13-15(10-18(25)27-2)19(26)22-20(21-13)24-7-5-23(6-8-24)11-14-3-4-16-17(9-14)29-12-28-16/h3-4,9H,5-8,10-12H2,1-2H3,(H,21,22,26).
What are the key properties of methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate?
methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate has a molecular weight of 400.44 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate is sourced from PubChem (CID 135762473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).