ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate

C11H12N4O3 — CID 82903966

IUPACethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cncn2C)[nH]c1=O
InChIInChI=1S/C11H12N4O3/c1-3-18-11(17)7-4-13-9(14-10(7)16)8-5-12-6-15(8)2/h4-6H,3H2,1-2H3,(H,13,14,16)
InChIKeyYNWBAVWIWPFJHD-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.35
Rot. Bonds3

About ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 82903966) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID82903966
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Nameethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cncn2C)[nH]c1=O
InChIInChI=1S/C11H12N4O3/c1-3-18-11(17)7-4-13-9(14-10(7)16)8-5-12-6-15(8)2/h4-6H,3H2,1-2H3,(H,13,14,16)
InChIKeyYNWBAVWIWPFJHD-UHFFFAOYSA-N
XLogP0.35
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022472
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ethyl 6-oxo-2-propyl-1H-pyrimidine-5-carboxylate
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CID 12535820
ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 89471593
ethyl 2-(2-methoxy-5-sulfamoylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
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ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 65137342
ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 168687479
ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 68643354
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CID 17229204

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 82903966) is ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cncn2C)[nH]c1=O.
What is the InChIKey of ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is YNWBAVWIWPFJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-3-18-11(17)7-4-13-9(14-10(7)16)8-5-12-6-15(8)2/h4-6H,3H2,1-2H3,(H,13,14,16).
What are the key properties of ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 248.24 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 82903966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).