ethyl 2-butyl-6-oxo-1H-pyrimidine-5-carboxylate

C11H16N2O3 — CID 10242733

IUPACethyl 2-butyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCCCc1ncc(C(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C11H16N2O3/c1-3-5-6-9-12-7-8(10(14)13-9)11(15)16-4-2/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyGUCLIOMUMPWCFT-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.29
Rot. Bonds5

About ethyl 2-butyl-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-butyl-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 10242733) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 2-butyl-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID10242733
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethyl 2-butyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCCCc1ncc(C(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C11H16N2O3/c1-3-5-6-9-12-7-8(10(14)13-9)11(15)16-4-2/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyGUCLIOMUMPWCFT-UHFFFAOYSA-N
XLogP1.29
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-hydroxy-2-methylpyrimidine-5-carboxylate
CID 293750
Ethyl 2-(tert-butyl)-4-hydroxypyrimidine-5-carboxylate
CID 2304284
Ethyl 2-ethyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 12363082
Ethyl 2-Cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 24903910
5-(Ethoxymethyl)-2-methylpyrimidin-4(3h)-one
CID 224568
Ethyl 4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 591709
ethyl 2-(fluoromethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 53765173
Ethyl 2-(1,1-Difluoroethyl)-4-hydroxypyrimidine-5-carboxylate
CID 162422182
ethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 170718284
ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen
CID 177176223
ethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate
CID 62022072
ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate
CID 79965019

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-butyl-6-oxo-1H-pyrimidine-5-carboxylate (CID 10242733) is ethyl 2-butyl-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-butyl-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-butyl-6-oxo-1H-pyrimidine-5-carboxylate is CCCCc1ncc(C(=O)OCC)c(=O)[nH]1.
What is the InChIKey of ethyl 2-butyl-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is GUCLIOMUMPWCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-5-6-9-12-7-8(10(14)13-9)11(15)16-4-2/h7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of ethyl 2-butyl-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-butyl-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10242733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).