methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate

C16H22N6O4 — CID 16616111

IUPACmethyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate
SMILESC=CCn1c(N2CCN(CC(=O)OC)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H22N6O4/c1-4-5-22-12-13(19(2)16(25)18-14(12)24)17-15(22)21-8-6-20(7-9-21)10-11(23)26-3/h4H,1,5-10H2,2-3H3,(H,18,24,25)
InChIKeyPXBLGNXOKXLSIT-UHFFFAOYSA-N
MW362.39 g/mol
LogP-1.10
Rot. Bonds5

About methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate

methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate (PubChem CID 16616111) has the molecular formula C16H22N6O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate
PubChem CID16616111
Molecular FormulaC16H22N6O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Namemethyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate
SMILESC=CCn1c(N2CCN(CC(=O)OC)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H22N6O4/c1-4-5-22-12-13(19(2)16(25)18-14(12)24)17-15(22)21-8-6-20(7-9-21)10-11(23)26-3/h4H,1,5-10H2,2-3H3,(H,18,24,25)
InChIKeyPXBLGNXOKXLSIT-UHFFFAOYSA-N
XLogP-1.10
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4893846
methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974127
methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 4975890
methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
CID 3505877
methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate
CID 44898725
methyl 2-[4-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974800
8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 6485077
7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 16812237
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)purine-2,6-dione
CID 6485093
ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 16618570
8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66491458
ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 16618715

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate (CID 16616111) is methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate is C=CCn1c(N2CCN(CC(=O)OC)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate?
The InChIKey is PXBLGNXOKXLSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O4/c1-4-5-22-12-13(19(2)16(25)18-14(12)24)17-15(22)21-8-6-20(7-9-21)10-11(23)26-3/h4H,1,5-10H2,2-3H3,(H,18,24,25).
What are the key properties of methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate?
methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate has a molecular weight of 362.39 g/mol, XLogP of -1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate is sourced from PubChem (CID 16616111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).