ethyl 2-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-2-oxoacetate

C15H15N3O4 — CID 3058450

IUPACethyl 2-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(OC)nc(-c2ccccc2)n1
InChIInChI=1S/C15H15N3O4/c1-3-22-15(20)14(19)17-11-9-12(21-2)18-13(16-11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,16,17,18,19)
InChIKeyDZGVNZNKUVUXRI-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.65
Rot. Bonds4

About ethyl 2-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-2-oxoacetate

ethyl 2-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-2-oxoacetate (PubChem CID 3058450) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethyl 2-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-2-oxoacetate
PubChem CID3058450
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Nameethyl 2-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(OC)nc(-c2ccccc2)n1
InChIInChI=1S/C15H15N3O4/c1-3-22-15(20)14(19)17-11-9-12(21-2)18-13(16-11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,16,17,18,19)
InChIKeyDZGVNZNKUVUXRI-UHFFFAOYSA-N
XLogP1.65
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-2-oxoacetate (CID 3058450) is ethyl 2-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(OC)nc(-c2ccccc2)n1.
What is the InChIKey of ethyl 2-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-2-oxoacetate?
The InChIKey is DZGVNZNKUVUXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-3-22-15(20)14(19)17-11-9-12(21-2)18-13(16-11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,16,17,18,19).
What are the key properties of ethyl 2-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-2-oxoacetate?
ethyl 2-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-2-oxoacetate has a molecular weight of 301.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-2-oxoacetate is sourced from PubChem (CID 3058450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).