[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C17H15N3O7 — CID 7701190

IUPAC[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCn1c(N)c(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C17H15N3O7/c1-20-15(18)14(16(23)19-17(20)24)10(21)7-25-13(22)5-3-9-2-4-11-12(6-9)27-8-26-11/h2-6H,7-8,18H2,1H3,(H,19,23,24)/b5-3+
InChIKeyCOPCIAPLAUFJJA-HWKANZROSA-N
MW373.32 g/mol
LogP-0.18
Rot. Bonds5

About [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 7701190) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID7701190
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Name[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCn1c(N)c(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C17H15N3O7/c1-20-15(18)14(16(23)19-17(20)24)10(21)7-25-13(22)5-3-9-2-4-11-12(6-9)27-8-26-11/h2-6H,7-8,18H2,1H3,(H,19,23,24)/b5-3+
InChIKeyCOPCIAPLAUFJJA-HWKANZROSA-N
XLogP-0.18
TPSA142.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705131
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7716194
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7715947
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide
CID 9115910
[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780663
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705215
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2121293
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 9338353
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622959
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971731
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954356
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3302101

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 7701190) is [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)[nH]c1=O.
What is the InChIKey of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is COPCIAPLAUFJJA-HWKANZROSA-N. The full InChI is InChI=1S/C17H15N3O7/c1-20-15(18)14(16(23)19-17(20)24)10(21)7-25-13(22)5-3-9-2-4-11-12(6-9)27-8-26-11/h2-6H,7-8,18H2,1H3,(H,19,23,24)/b5-3+.
What are the key properties of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 373.32 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 7701190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).