ethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate

C14H19N3O3 — CID 116647743

IUPACethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(C2CC3CCC2O3)nc1N
InChIInChI=1S/C14H19N3O3/c1-3-19-14(18)11-7(2)16-13(17-12(11)15)9-6-8-4-5-10(9)20-8/h8-10H,3-6H2,1-2H3,(H2,15,16,17)
InChIKeyPQHJOLYGIYIDKL-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.58
Rot. Bonds3

About ethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate

ethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate (PubChem CID 116647743) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate
PubChem CID116647743
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Nameethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(C2CC3CCC2O3)nc1N
InChIInChI=1S/C14H19N3O3/c1-3-19-14(18)11-7(2)16-13(17-12(11)15)9-6-8-4-5-10(9)20-8/h8-10H,3-6H2,1-2H3,(H2,15,16,17)
InChIKeyPQHJOLYGIYIDKL-UHFFFAOYSA-N
XLogP1.58
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate (CID 116647743) is ethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(C2CC3CCC2O3)nc1N.
What is the InChIKey of ethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate?
The InChIKey is PQHJOLYGIYIDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-19-14(18)11-7(2)16-13(17-12(11)15)9-6-8-4-5-10(9)20-8/h8-10H,3-6H2,1-2H3,(H2,15,16,17).
What are the key properties of ethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate?
ethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 116647743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).