4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-4-oxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate

C13H10N4O7 — CID 122463741

IUPAC4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-4-oxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate
SMILESC=C1NC=C(OC(=O)/C=C/C(=O)Oc2c[nH]c(=O)[nH]c2=O)C(=O)N1
InChIInChI=1S/C13H10N4O7/c1-6-14-4-7(11(20)16-6)23-9(18)2-3-10(19)24-8-5-15-13(22)17-12(8)21/h2-5,14H,1H2,(H,16,20)(H2,15,17,21,22)/b3-2+
InChIKeyTZVNFJZQBIPHEH-NSCUHMNNSA-N
MW334.24 g/mol
LogP-1.90
Rot. Bonds4

About 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-4-oxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate

4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-4-oxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate (PubChem CID 122463741) has the molecular formula C13H10N4O7 and a molecular weight of 334.24 g/mol. Its IUPAC name is 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-4-oxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-4-oxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate
PubChem CID122463741
Molecular FormulaC13H10N4O7
Molecular Weight334.24 g/mol
Exact Mass334.05
IUPAC Name4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-4-oxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate
SMILESC=C1NC=C(OC(=O)/C=C/C(=O)Oc2c[nH]c(=O)[nH]c2=O)C(=O)N1
InChIInChI=1S/C13H10N4O7/c1-6-14-4-7(11(20)16-6)23-9(18)2-3-10(19)24-8-5-15-13(22)17-12(8)21/h2-5,14H,1H2,(H,16,20)(H2,15,17,21,22)/b3-2+
InChIKeyTZVNFJZQBIPHEH-NSCUHMNNSA-N
XLogP-1.90
TPSA159.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-4-oxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-4-oxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate (CID 122463741) is 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-4-oxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-4-oxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-4-oxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate is C=C1NC=C(OC(=O)/C=C/C(=O)Oc2c[nH]c(=O)[nH]c2=O)C(=O)N1.
What is the InChIKey of 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-4-oxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate?
The InChIKey is TZVNFJZQBIPHEH-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H10N4O7/c1-6-14-4-7(11(20)16-6)23-9(18)2-3-10(19)24-8-5-15-13(22)17-12(8)21/h2-5,14H,1H2,(H,16,20)(H2,15,17,21,22)/b3-2+.
What are the key properties of 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-4-oxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate?
4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-4-oxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate has a molecular weight of 334.24 g/mol, XLogP of -1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-4-oxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate is sourced from PubChem (CID 122463741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).