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

C12H16N2O4 — CID 65334404

IUPACethyl 2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2CCOCC2)[nH]c1=O
InChIInChI=1S/C12H16N2O4/c1-2-18-12(16)9-7-13-10(14-11(9)15)8-3-5-17-6-4-8/h7-8H,2-6H2,1H3,(H,13,14,15)
InChIKeyBPCZWRHIOJMQOC-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.84
Rot. Bonds3

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

ethyl 2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 65334404) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID65334404
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nameethyl 2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2CCOCC2)[nH]c1=O
InChIInChI=1S/C12H16N2O4/c1-2-18-12(16)9-7-13-10(14-11(9)15)8-3-5-17-6-4-8/h7-8H,2-6H2,1H3,(H,13,14,15)
InChIKeyBPCZWRHIOJMQOC-UHFFFAOYSA-N
XLogP0.84
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 65334404) is ethyl 2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C2CCOCC2)[nH]c1=O.
What is the InChIKey of ethyl 2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is BPCZWRHIOJMQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-18-12(16)9-7-13-10(14-11(9)15)8-3-5-17-6-4-8/h7-8H,2-6H2,1H3,(H,13,14,15).
What are the key properties of ethyl 2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 65334404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).