1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate

C13H16N2O6 — CID 122607108

IUPAC1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OCCc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H16N2O6/c1-8(2)21-12(18)4-3-11(17)20-6-5-9-7-10(16)15-13(19)14-9/h3-4,7-8H,5-6H2,1-2H3,(H2,14,15,16,19)/b4-3+
InChIKeyNIKDPWQCZPFPHY-ONEGZZNKSA-N
MW296.28 g/mol
LogP-0.34
Rot. Bonds6

About 1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate

1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 122607108) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID122607108
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OCCc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H16N2O6/c1-8(2)21-12(18)4-3-11(17)20-6-5-9-7-10(16)15-13(19)14-9/h3-4,7-8H,5-6H2,1-2H3,(H2,14,15,16,19)/b4-3+
InChIKeyNIKDPWQCZPFPHY-ONEGZZNKSA-N
XLogP-0.34
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
propan-2-yl 2-(2,4-dioxo-1H-pyrimidin-6-yl)acetate
CID 10751009
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-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 122466930
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-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
4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid
CID 91591713
1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 122463754
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate (CID 122607108) is 1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate is CC(C)OC(=O)/C=C/C(=O)OCCc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is NIKDPWQCZPFPHY-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-8(2)21-12(18)4-3-11(17)20-6-5-9-7-10(16)15-13(19)14-9/h3-4,7-8H,5-6H2,1-2H3,(H2,14,15,16,19)/b4-3+.
What are the key properties of 1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 296.28 g/mol, XLogP of -0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 122607108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).