[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate

C15H15N3O3 — CID 2560830

IUPAC[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)Nc2ncccn2)c1
InChIInChI=1S/C15H15N3O3/c1-10-6-11(2)8-12(7-10)14(20)21-9-13(19)18-15-16-4-3-5-17-15/h3-8H,9H2,1-2H3,(H,16,17,18,19)
InChIKeyRISORFBHFMOLEB-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.89
Rot. Bonds4

About [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate

[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate (PubChem CID 2560830) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate
PubChem CID2560830
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)Nc2ncccn2)c1
InChIInChI=1S/C15H15N3O3/c1-10-6-11(2)8-12(7-10)14(20)21-9-13(19)18-15-16-4-3-5-17-15/h3-8H,9H2,1-2H3,(H,16,17,18,19)
InChIKeyRISORFBHFMOLEB-UHFFFAOYSA-N
XLogP1.89
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate (CID 2560830) is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)Nc2ncccn2)c1.
What is the InChIKey of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate?
The InChIKey is RISORFBHFMOLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10-6-11(2)8-12(7-10)14(20)21-9-13(19)18-15-16-4-3-5-17-15/h3-8H,9H2,1-2H3,(H,16,17,18,19).
What are the key properties of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate?
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate has a molecular weight of 285.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 2560830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).