ethyl 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylate

C11H16N2O3 — CID 6424882

IUPACethyl 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(CC(C)C)[nH]c(=O)n1
InChIInChI=1S/C11H16N2O3/c1-4-16-10(14)9-6-8(5-7(2)3)12-11(15)13-9/h6-7H,4-5H2,1-3H3,(H,12,13,15)
InChIKeyJJUPSAYQEKDMQE-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.15
Rot. Bonds4

About ethyl 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylate

ethyl 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 6424882) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylate
PubChem CID6424882
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethyl 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(CC(C)C)[nH]c(=O)n1
InChIInChI=1S/C11H16N2O3/c1-4-16-10(14)9-6-8(5-7(2)3)12-11(15)13-9/h6-7H,4-5H2,1-3H3,(H,12,13,15)
InChIKeyJJUPSAYQEKDMQE-UHFFFAOYSA-N
XLogP1.15
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylate (CID 6424882) is ethyl 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylate is CCOC(=O)c1cc(CC(C)C)[nH]c(=O)n1.
What is the InChIKey of ethyl 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is JJUPSAYQEKDMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-16-10(14)9-6-8(5-7(2)3)12-11(15)13-9/h6-7H,4-5H2,1-3H3,(H,12,13,15).
What are the key properties of ethyl 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylate?
ethyl 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 6424882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).