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

C10H12N2O4 — CID 142544179

IUPACethyl (E)-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/n1c(=O)[nH]cc(C)c1=O
InChIInChI=1S/C10H12N2O4/c1-3-16-8(13)4-5-12-9(14)7(2)6-11-10(12)15/h4-6H,3H2,1-2H3,(H,11,15)/b5-4+
InChIKeyQNWIKRMWIJXWJC-SNAWJCMRSA-N
MW224.22 g/mol
LogP-0.12
Rot. Bonds3

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

ethyl (E)-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)prop-2-enoate (PubChem CID 142544179) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is ethyl (E)-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)prop-2-enoate
PubChem CID142544179
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Nameethyl (E)-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/n1c(=O)[nH]cc(C)c1=O
InChIInChI=1S/C10H12N2O4/c1-3-16-8(13)4-5-12-9(14)7(2)6-11-10(12)15/h4-6H,3H2,1-2H3,(H,11,15)/b5-4+
InChIKeyQNWIKRMWIJXWJC-SNAWJCMRSA-N
XLogP-0.12
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(4-methyl-2-oxoquinolin-1-yl)prop-2-enoate
CID 54601867
ethyl 3-(5-amino-6-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169480123
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid
CID 169480175
ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 54607042
ethyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
CID 5383640
ethyl 3-(1H-pyrazol-4-yl)prop-2-enoate
CID 123975493
ethyl 2-(2,4-dimethyl-1H-pyrrol-3-yl)acetate
CID 54026000
benzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium)
CID 159781959
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate
CID 169480857
ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate
CID 5276669

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)prop-2-enoate (CID 142544179) is ethyl (E)-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)prop-2-enoate is CCOC(=O)/C=C/n1c(=O)[nH]cc(C)c1=O.
What is the InChIKey of ethyl (E)-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)prop-2-enoate?
The InChIKey is QNWIKRMWIJXWJC-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-3-16-8(13)4-5-12-9(14)7(2)6-11-10(12)15/h4-6H,3H2,1-2H3,(H,11,15)/b5-4+.
What are the key properties of ethyl (E)-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)prop-2-enoate?
ethyl (E)-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)prop-2-enoate has a molecular weight of 224.22 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)prop-2-enoate is sourced from PubChem (CID 142544179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).