1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate

C13H16N2O5 — CID 122463754

IUPAC1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESC=C1NC(=O)C=C(COC(=O)/C=C/C(=O)OC(C)C)N1
InChIInChI=1S/C13H16N2O5/c1-8(2)20-13(18)5-4-12(17)19-7-10-6-11(16)15-9(3)14-10/h4-6,8,14H,3,7H2,1-2H3,(H,15,16)/b5-4+
InChIKeyMBIZDMIOVBITMR-SNAWJCMRSA-N
MW280.28 g/mol
LogP0.11
Rot. Bonds5

About 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate

1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 122463754) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID122463754
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESC=C1NC(=O)C=C(COC(=O)/C=C/C(=O)OC(C)C)N1
InChIInChI=1S/C13H16N2O5/c1-8(2)20-13(18)5-4-12(17)19-7-10-6-11(16)15-9(3)14-10/h4-6,8,14H,3,7H2,1-2H3,(H,15,16)/b5-4+
InChIKeyMBIZDMIOVBITMR-SNAWJCMRSA-N
XLogP0.11
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 122607108
(E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid
CID 159309852
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate
CID 85365439
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 122463778
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 122487333
1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 122482095

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate (CID 122463754) is 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate is C=C1NC(=O)C=C(COC(=O)/C=C/C(=O)OC(C)C)N1.
What is the InChIKey of 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is MBIZDMIOVBITMR-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(2)20-13(18)5-4-12(17)19-7-10-6-11(16)15-9(3)14-10/h4-6,8,14H,3,7H2,1-2H3,(H,15,16)/b5-4+.
What are the key properties of 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 280.28 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 122463754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).