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

C16H16N2O9 — CID 122607143

IUPAC1-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
SMILESCc1oc(=O)oc1COC(=O)/C=C/C(=O)OCCCc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C16H16N2O9/c1-9-11(27-16(23)26-9)8-25-14(21)5-4-13(20)24-6-2-3-10-7-12(19)18-15(22)17-10/h4-5,7H,2-3,6,8H2,1H3,(H2,17,18,19,22)/b5-4+
InChIKeyBVERNDDWHCENOT-SNAWJCMRSA-N
MW380.31 g/mol
LogP-0.31
Rot. Bonds8

About 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

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 (PubChem CID 122607143) has the molecular formula C16H16N2O9 and a molecular weight of 380.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID122607143
Molecular FormulaC16H16N2O9
Molecular Weight380.31 g/mol
Exact Mass380.09
IUPAC Name1-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
SMILESCc1oc(=O)oc1COC(=O)/C=C/C(=O)OCCCc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C16H16N2O9/c1-9-11(27-16(23)26-9)8-25-14(21)5-4-13(20)24-6-2-3-10-7-12(19)18-15(22)17-10/h4-5,7H,2-3,6,8H2,1H3,(H2,17,18,19,22)/b5-4+
InChIKeyBVERNDDWHCENOT-SNAWJCMRSA-N
XLogP-0.31
TPSA161.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 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-[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
(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
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate
CID 166842545
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
6-(4-hydroxybutyl)-1H-pyrimidine-2,4-dione
CID 174340900
4-(1-chloroprop-1-enoxymethyl)-5-methyl-1,3-dioxol-2-one
CID 118882291

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1oc(=O)oc1COC(=O)/C=C/C(=O)OCCCc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is BVERNDDWHCENOT-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H16N2O9/c1-9-11(27-16(23)26-9)8-25-14(21)5-4-13(20)24-6-2-3-10-7-12(19)18-15(22)17-10/h4-5,7H,2-3,6,8H2,1H3,(H2,17,18,19,22)/b5-4+.
What are the key properties of 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?
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 has a molecular weight of 380.31 g/mol, XLogP of -0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122607143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).