(E)-3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enal;methanol

C11H11N3O4 — CID 142942515

IUPAC(E)-3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enal;methanol
SMILESCO.O=C/C=C/c1cnc2[nH]c(=O)[nH]c(=O)c2c1
InChIInChI=1S/C10H7N3O3.CH4O/c14-3-1-2-6-4-7-8(11-5-6)12-10(16)13-9(7)15;1-2/h1-5H,(H2,11,12,13,15,16);2H,1H3/b2-1+;
InChIKeyXNWUEBWXNOPZOI-TYYBGVCCSA-N
MW249.23 g/mol
LogP-0.57
Rot. Bonds2

About (E)-3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enal;methanol

(E)-3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enal;methanol (PubChem CID 142942515) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is (E)-3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enal;methanol.

Molecular Properties

Compound Name(E)-3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enal;methanol
PubChem CID142942515
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name(E)-3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enal;methanol
SMILESCO.O=C/C=C/c1cnc2[nH]c(=O)[nH]c(=O)c2c1
InChIInChI=1S/C10H7N3O3.CH4O/c14-3-1-2-6-4-7-8(11-5-6)12-10(16)13-9(7)15;1-2/h1-5H,(H2,11,12,13,15,16);2H,1H3/b2-1+;
InChIKeyXNWUEBWXNOPZOI-TYYBGVCCSA-N
XLogP-0.57
TPSA115.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enal;methanol?
The IUPAC name of (E)-3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enal;methanol (CID 142942515) is (E)-3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enal;methanol.
What is the SMILES notation for (E)-3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enal;methanol?
The canonical SMILES for (E)-3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enal;methanol is CO.O=C/C=C/c1cnc2[nH]c(=O)[nH]c(=O)c2c1.
What is the InChIKey of (E)-3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enal;methanol?
The InChIKey is XNWUEBWXNOPZOI-TYYBGVCCSA-N. The full InChI is InChI=1S/C10H7N3O3.CH4O/c14-3-1-2-6-4-7-8(11-5-6)12-10(16)13-9(7)15;1-2/h1-5H,(H2,11,12,13,15,16);2H,1H3/b2-1+;.
What are the key properties of (E)-3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enal;methanol?
(E)-3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enal;methanol has a molecular weight of 249.23 g/mol, XLogP of -0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enal;methanol is sourced from PubChem (CID 142942515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).