methyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]benzoate

C14H13N3O4 — CID 3129200

IUPACmethyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ncccn2)cc1
InChIInChI=1S/C14H13N3O4/c1-20-13(19)10-3-5-11(6-4-10)21-9-12(18)17-14-15-7-2-8-16-14/h2-8H,9H2,1H3,(H,15,16,17,18)
InChIKeyZVPGPIRCWCPONN-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.28
Rot. Bonds5

About methyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]benzoate

methyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]benzoate (PubChem CID 3129200) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]benzoate
PubChem CID3129200
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Namemethyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ncccn2)cc1
InChIInChI=1S/C14H13N3O4/c1-20-13(19)10-3-5-11(6-4-10)21-9-12(18)17-14-15-7-2-8-16-14/h2-8H,9H2,1H3,(H,15,16,17,18)
InChIKeyZVPGPIRCWCPONN-UHFFFAOYSA-N
XLogP1.28
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]benzoate?
The IUPAC name of methyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]benzoate (CID 3129200) is methyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2ncccn2)cc1.
What is the InChIKey of methyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]benzoate?
The InChIKey is ZVPGPIRCWCPONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-20-13(19)10-3-5-11(6-4-10)21-9-12(18)17-14-15-7-2-8-16-14/h2-8H,9H2,1H3,(H,15,16,17,18).
What are the key properties of methyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]benzoate?
methyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]benzoate has a molecular weight of 287.28 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]benzoate is sourced from PubChem (CID 3129200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).