ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate

C18H20N4O8 — CID 54607042

IUPACethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c[nH]c(=O)[nH]c1=O.CCOC(=O)/C=C/c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/2C9H10N2O4/c2*1-2-15-7(12)4-3-6-5-10-9(14)11-8(6)13/h2*3-5H,2H2,1H3,(H2,10,11,13,14)/b2*4-3+
InChIKeyZNUTWLSBZWFRBE-XOMXBQTJSA-N
MW420.38 g/mol
LogP-0.72
Rot. Bonds6

About ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate

ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate (PubChem CID 54607042) has the molecular formula C18H20N4O8 and a molecular weight of 420.38 g/mol. Its IUPAC name is ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
PubChem CID54607042
Molecular FormulaC18H20N4O8
Molecular Weight420.38 g/mol
Exact Mass420.13
IUPAC Nameethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c[nH]c(=O)[nH]c1=O.CCOC(=O)/C=C/c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/2C9H10N2O4/c2*1-2-15-7(12)4-3-6-5-10-9(14)11-8(6)13/h2*3-5H,2H2,1H3,(H2,10,11,13,14)/b2*4-3+
InChIKeyZNUTWLSBZWFRBE-XOMXBQTJSA-N
XLogP-0.72
TPSA184.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169480024
ethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169480007
(E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 59687244
ethyl 3-(5-amino-6-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169480123
heptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate
CID 23629679
ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate
CID 171922360
ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate
CID 123310892
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
(E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid
CID 122443719
ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749559
ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate
CID 169480857
ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate
CID 131735828

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate (CID 54607042) is ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate is CCOC(=O)/C=C/c1c[nH]c(=O)[nH]c1=O.CCOC(=O)/C=C/c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate?
The InChIKey is ZNUTWLSBZWFRBE-XOMXBQTJSA-N. The full InChI is InChI=1S/2C9H10N2O4/c2*1-2-15-7(12)4-3-6-5-10-9(14)11-8(6)13/h2*3-5H,2H2,1H3,(H2,10,11,13,14)/b2*4-3+.
What are the key properties of ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate?
ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate has a molecular weight of 420.38 g/mol, XLogP of -0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 54607042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).