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

C16H15N3O7 — CID 159841725

IUPAC4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate
SMILESC=C1CC=C(CCOC(=O)/C=C/C(=O)Oc2c[nH]c(=O)[nH]c2=O)C(=O)N1
InChIInChI=1S/C16H15N3O7/c1-9-2-3-10(14(22)18-9)6-7-25-12(20)4-5-13(21)26-11-8-17-16(24)19-15(11)23/h3-5,8H,1-2,6-7H2,(H,18,22)(H2,17,19,23,24)/b5-4+
InChIKeyXMQOIILZGLRMDS-SNAWJCMRSA-N
MW361.31 g/mol
LogP-0.58
Rot. Bonds6

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

4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate (PubChem CID 159841725) has the molecular formula C16H15N3O7 and a molecular weight of 361.31 g/mol. Its IUPAC name is 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate
PubChem CID159841725
Molecular FormulaC16H15N3O7
Molecular Weight361.31 g/mol
Exact Mass361.09
IUPAC Name4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate
SMILESC=C1CC=C(CCOC(=O)/C=C/C(=O)Oc2c[nH]c(=O)[nH]c2=O)C(=O)N1
InChIInChI=1S/C16H15N3O7/c1-9-2-3-10(14(22)18-9)6-7-25-12(20)4-5-13(21)26-11-8-17-16(24)19-15(11)23/h3-5,8H,1-2,6-7H2,(H,18,22)(H2,17,19,23,24)/b5-4+
InChIKeyXMQOIILZGLRMDS-SNAWJCMRSA-N
XLogP-0.58
TPSA147.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 5-0.58
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-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate (CID 159841725) is 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate is C=C1CC=C(CCOC(=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-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate?
The InChIKey is XMQOIILZGLRMDS-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H15N3O7/c1-9-2-3-10(14(22)18-9)6-7-25-12(20)4-5-13(21)26-11-8-17-16(24)19-15(11)23/h3-5,8H,1-2,6-7H2,(H,18,22)(H2,17,19,23,24)/b5-4+.
What are the key properties of 4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate?
4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-[2-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate has a molecular weight of 361.31 g/mol, XLogP of -0.58, 6 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-(2-methylidene-6-oxo-3H-pyridin-5-yl)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 159841725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).