1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate

C15H18N2O7 — CID 122463778

IUPAC1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
SMILESC=C1NC=C(COC(=O)/C=C/C(=O)OCOC(=O)C(C)C)C(=O)N1
InChIInChI=1S/C15H18N2O7/c1-9(2)15(21)24-8-23-13(19)5-4-12(18)22-7-11-6-16-10(3)17-14(11)20/h4-6,9,16H,3,7-8H2,1-2H3,(H,17,20)/b5-4+
InChIKeyHTGUXGMBQQYHTL-SNAWJCMRSA-N
MW338.32 g/mol
LogP-0.14
Rot. Bonds7

About 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate

1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate (PubChem CID 122463778) has the molecular formula C15H18N2O7 and a molecular weight of 338.32 g/mol. Its IUPAC name is 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
PubChem CID122463778
Molecular FormulaC15H18N2O7
Molecular Weight338.32 g/mol
Exact Mass338.11
IUPAC Name1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
SMILESC=C1NC=C(COC(=O)/C=C/C(=O)OCOC(=O)C(C)C)C(=O)N1
InChIInChI=1S/C15H18N2O7/c1-9(2)15(21)24-8-23-13(19)5-4-12(18)22-7-11-6-16-10(3)17-14(11)20/h4-6,9,16H,3,7-8H2,1-2H3,(H,17,20)/b5-4+
InChIKeyHTGUXGMBQQYHTL-SNAWJCMRSA-N
XLogP-0.14
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate
CID 122463751
sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate
CID 140738806
1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 122447609
1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 46179455
4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate
CID 122463757
4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 122482406
4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 122482420
1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 122463754
4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 159477780
(E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid
CID 159309852
[(2S)-2-aminopropanoyl]oxymethyl 2-methylpropanoate
CID 155408739
1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-[2-(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl] 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;1-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);methane
CID 159055568

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate (CID 122463778) is 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate is C=C1NC=C(COC(=O)/C=C/C(=O)OCOC(=O)C(C)C)C(=O)N1.
What is the InChIKey of 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The InChIKey is HTGUXGMBQQYHTL-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H18N2O7/c1-9(2)15(21)24-8-23-13(19)5-4-12(18)22-7-11-6-16-10(3)17-14(11)20/h4-6,9,16H,3,7-8H2,1-2H3,(H,17,20)/b5-4+.
What are the key properties of 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate has a molecular weight of 338.32 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate is sourced from PubChem (CID 122463778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).