ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate

C12H18N2O4 — CID 89471593

IUPACethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCCCOCc1ncc(C(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C12H18N2O4/c1-3-5-6-17-8-10-13-7-9(11(15)14-10)12(16)18-4-2/h7H,3-6,8H2,1-2H3,(H,13,14,15)
InChIKeyQKIFUHISQYIKPB-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.26
Rot. Bonds7

About ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 89471593) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID89471593
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nameethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCCCOCc1ncc(C(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C12H18N2O4/c1-3-5-6-17-8-10-13-7-9(11(15)14-10)12(16)18-4-2/h7H,3-6,8H2,1-2H3,(H,13,14,15)
InChIKeyQKIFUHISQYIKPB-UHFFFAOYSA-N
XLogP1.26
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-oxo-2-propyl-1H-pyrimidine-5-carboxylate
CID 12901694
ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 65137342
ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022661
ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629704
ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629640
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 66158855
ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate
CID 102972374
ethyl 2-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 107921729
methyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate
CID 62250995
ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022472
ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 82903966

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 89471593) is ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate is CCCCOCc1ncc(C(=O)OCC)c(=O)[nH]1.
What is the InChIKey of ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is QKIFUHISQYIKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-5-6-17-8-10-13-7-9(11(15)14-10)12(16)18-4-2/h7H,3-6,8H2,1-2H3,(H,13,14,15).
What are the key properties of ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 89471593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).