ethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate

C14H21N3O4 — CID 116782896

IUPACethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2(OCC)CCOCC2)nc1N
InChIInChI=1S/C14H21N3O4/c1-3-20-12(18)10-9-16-13(17-11(10)15)14(21-4-2)5-7-19-8-6-14/h9H,3-8H2,1-2H3,(H2,15,16,17)
InChIKeyWKFQMYMESHCHHH-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.28
Rot. Bonds5

About ethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate (PubChem CID 116782896) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate
PubChem CID116782896
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nameethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2(OCC)CCOCC2)nc1N
InChIInChI=1S/C14H21N3O4/c1-3-20-12(18)10-9-16-13(17-11(10)15)14(21-4-2)5-7-19-8-6-14/h9H,3-8H2,1-2H3,(H2,15,16,17)
InChIKeyWKFQMYMESHCHHH-UHFFFAOYSA-N
XLogP1.28
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate (CID 116782896) is ethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C2(OCC)CCOCC2)nc1N.
What is the InChIKey of ethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate?
The InChIKey is WKFQMYMESHCHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-20-12(18)10-9-16-13(17-11(10)15)14(21-4-2)5-7-19-8-6-14/h9H,3-8H2,1-2H3,(H2,15,16,17).
What are the key properties of ethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 116782896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).