1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate

C16H16N2O8 — CID 122606168

IUPAC1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
SMILESC=C1NC(=O)C=C(CCOC(=O)/C=C/C(=O)OCc2oc(=O)oc2C)N1
InChIInChI=1S/C16H16N2O8/c1-9-12(26-16(22)25-9)8-24-15(21)4-3-14(20)23-6-5-11-7-13(19)18-10(2)17-11/h3-4,7,17H,2,5-6,8H2,1H3,(H,18,19)/b4-3+
InChIKeyFQHGYFODEWHREG-ONEGZZNKSA-N
MW364.31 g/mol
LogP0.15
Rot. Bonds7

About 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate

1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate (PubChem CID 122606168) has the molecular formula C16H16N2O8 and a molecular weight of 364.31 g/mol. Its IUPAC name is 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
PubChem CID122606168
Molecular FormulaC16H16N2O8
Molecular Weight364.31 g/mol
Exact Mass364.09
IUPAC Name1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
SMILESC=C1NC(=O)C=C(CCOC(=O)/C=C/C(=O)OCc2oc(=O)oc2C)N1
InChIInChI=1S/C16H16N2O8/c1-9-12(26-16(22)25-9)8-24-15(21)4-3-14(20)23-6-5-11-7-13(19)18-10(2)17-11/h3-4,7,17H,2,5-6,8H2,1H3,(H,18,19)/b4-3+
InChIKeyFQHGYFODEWHREG-ONEGZZNKSA-N
XLogP0.15
TPSA137.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate with MolForge

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Related Compounds

1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
CID 122607115
(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid
CID 122499741
1-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
CID 122607143
1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 122463754
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl prop-2-enoate
CID 141202995
2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid
CID 122667417
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate
CID 174159130
4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one
CID 58840443
4-(1-chloroprop-1-enoxymethyl)-5-methyl-1,3-dioxol-2-one
CID 118882291
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-methylcarbamate
CID 70670865
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethyl-5-oxohexanoate
CID 162724784

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate (CID 122606168) is 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate is C=C1NC(=O)C=C(CCOC(=O)/C=C/C(=O)OCc2oc(=O)oc2C)N1.
What is the InChIKey of 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate?
The InChIKey is FQHGYFODEWHREG-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H16N2O8/c1-9-12(26-16(22)25-9)8-24-15(21)4-3-14(20)23-6-5-11-7-13(19)18-10(2)17-11/h3-4,7,17H,2,5-6,8H2,1H3,(H,18,19)/b4-3+.
What are the key properties of 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate?
1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate has a molecular weight of 364.31 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 122606168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).