ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate

C10H10N2O4 — CID 170470917

IUPACethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H10N2O4/c1-2-16-8(13)5-3-4-7-6-11-10(15)12-9(7)14/h6H,2,5H2,1H3,(H2,11,12,14,15)
InChIKeyNMJPUCYAEXPEDG-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.63
Rot. Bonds2

About ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate

ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate (PubChem CID 170470917) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate
PubChem CID170470917
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Nameethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H10N2O4/c1-2-16-8(13)5-3-4-7-6-11-10(15)12-9(7)14/h6H,2,5H2,1H3,(H2,11,12,14,15)
InChIKeyNMJPUCYAEXPEDG-UHFFFAOYSA-N
XLogP-0.63
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate
CID 170471880
5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione
CID 10658057
ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate
CID 170471473
CID 158810794
CID 158810794
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid
CID 170471544
5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione
CID 11579267
ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170470946
S-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate
CID 142489159
5-methyl-1H-pyrimidine-2,4-dione;5-prop-1-ynyl-1H-pyrimidine-2,4-dione
CID 71257280
2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid
CID 170471847

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate?
The IUPAC name of ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate (CID 170470917) is ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate is CCOC(=O)CC#Cc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate?
The InChIKey is NMJPUCYAEXPEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-2-16-8(13)5-3-4-7-6-11-10(15)12-9(7)14/h6H,2,5H2,1H3,(H2,11,12,14,15).
What are the key properties of ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate?
ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate has a molecular weight of 222.20 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate is sourced from PubChem (CID 170470917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).