4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate

C14H11N3O7 — CID 158384411

IUPAC4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
SMILESC=C1CC=C(OC(=O)/C=C/C(=O)Oc2c[nH]c(=O)[nH]c2=O)C(=O)N1
InChIInChI=1S/C14H11N3O7/c1-7-2-3-8(12(20)16-7)23-10(18)4-5-11(19)24-9-6-15-14(22)17-13(9)21/h3-6H,1-2H2,(H,16,20)(H2,15,17,21,22)/b5-4+
InChIKeyQPDBMNJPGWPCFB-SNAWJCMRSA-N
MW333.26 g/mol
LogP-1.01
Rot. Bonds4

About 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate

4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate (PubChem CID 158384411) has the molecular formula C14H11N3O7 and a molecular weight of 333.26 g/mol. Its IUPAC name is 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
PubChem CID158384411
Molecular FormulaC14H11N3O7
Molecular Weight333.26 g/mol
Exact Mass333.06
IUPAC Name4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
SMILESC=C1CC=C(OC(=O)/C=C/C(=O)Oc2c[nH]c(=O)[nH]c2=O)C(=O)N1
InChIInChI=1S/C14H11N3O7/c1-7-2-3-8(12(20)16-7)23-10(18)4-5-11(19)24-9-6-15-14(22)17-13(9)21/h3-6H,1-2H2,(H,16,20)(H2,15,17,21,22)/b5-4+
InChIKeyQPDBMNJPGWPCFB-SNAWJCMRSA-N
XLogP-1.01
TPSA147.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate (CID 158384411) is 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-6-oxo-3H-pyridin-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-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate is C=C1CC=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-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate?
The InChIKey is QPDBMNJPGWPCFB-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H11N3O7/c1-7-2-3-8(12(20)16-7)23-10(18)4-5-11(19)24-9-6-15-14(22)17-13(9)21/h3-6H,1-2H2,(H,16,20)(H2,15,17,21,22)/b5-4+.
What are the key properties of 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate?
4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate has a molecular weight of 333.26 g/mol, XLogP of -1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate is sourced from PubChem (CID 158384411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).