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

C15H14N2O9 — CID 122607115

IUPAC1-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
SMILESCc1oc(=O)oc1COC(=O)/C=C/C(=O)OCCc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C15H14N2O9/c1-8-10(26-15(22)25-8)7-24-13(20)3-2-12(19)23-5-4-9-6-11(18)17-14(21)16-9/h2-3,6H,4-5,7H2,1H3,(H2,16,17,18,21)/b3-2+
InChIKeyLXUBNQLMQXAFHZ-NSCUHMNNSA-N
MW366.28 g/mol
LogP-0.70
Rot. Bonds7

About 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

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 (PubChem CID 122607115) has the molecular formula C15H14N2O9 and a molecular weight of 366.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID122607115
Molecular FormulaC15H14N2O9
Molecular Weight366.28 g/mol
Exact Mass366.07
IUPAC Name1-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
SMILESCc1oc(=O)oc1COC(=O)/C=C/C(=O)OCCc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C15H14N2O9/c1-8-10(26-15(22)25-8)7-24-13(20)3-2-12(19)23-5-4-9-6-11(18)17-14(21)16-9/h2-3,6H,4-5,7H2,1H3,(H2,16,17,18,21)/b3-2+
InChIKeyLXUBNQLMQXAFHZ-NSCUHMNNSA-N
XLogP-0.70
TPSA161.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 5-0.70
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-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (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-[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
(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid
CID 122499741
1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 122607108
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
(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
1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 122466930
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate
CID 170649836
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
4-(1-chloroprop-1-enoxymethyl)-5-methyl-1,3-dioxol-2-one
CID 118882291
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate
CID 174159130
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride
CID 129046033

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1oc(=O)oc1COC(=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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate?
The InChIKey is LXUBNQLMQXAFHZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H14N2O9/c1-8-10(26-15(22)25-8)7-24-13(20)3-2-12(19)23-5-4-9-6-11(18)17-14(21)16-9/h2-3,6H,4-5,7H2,1H3,(H2,16,17,18,21)/b3-2+.
What are the key properties of 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?
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 has a molecular weight of 366.28 g/mol, XLogP of -0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2,4-dioxo-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 122607115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).