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

C13H18N2O5 — CID 116775167

IUPACethyl 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2(OC)CCOCC2)[nH]c1=O
InChIInChI=1S/C13H18N2O5/c1-3-20-11(17)9-8-14-12(15-10(9)16)13(18-2)4-6-19-7-5-13/h8H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyMKZVBRBIKZHULM-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.60
Rot. Bonds4

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

ethyl 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 116775167) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID116775167
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nameethyl 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2(OC)CCOCC2)[nH]c1=O
InChIInChI=1S/C13H18N2O5/c1-3-20-11(17)9-8-14-12(15-10(9)16)13(18-2)4-6-19-7-5-13/h8H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyMKZVBRBIKZHULM-UHFFFAOYSA-N
XLogP0.60
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 65334404
ethyl 2-(2-methoxypropan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylate
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ethyl 2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 80174542
ethyl 2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 80681798
ethyl 2-(1-methoxycyclopentyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 113432883
ethyl 2-(1-methoxycyclobutyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 113557598
ethyl 2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 113557599
ethyl 2-(1-methoxy-2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 113557600
2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 113562748
ethyl 2-(2-ethoxybutan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 113562750
2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one
CID 114204905
5-(hydroxymethyl)-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 114204919

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 116775167) is ethyl 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C2(OC)CCOCC2)[nH]c1=O.
What is the InChIKey of ethyl 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is MKZVBRBIKZHULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-20-11(17)9-8-14-12(15-10(9)16)13(18-2)4-6-19-7-5-13/h8H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 116775167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).