ethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate

C18H16N4O2 — CID 14722178

IUPACethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C18H16N4O2/c1-2-24-17(23)13-5-3-7-15(11-13)21-18-20-10-8-16(22-18)14-6-4-9-19-12-14/h3-12H,2H2,1H3,(H,20,21,22)
InChIKeyMFCLKMZXERVGFU-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.46
Rot. Bonds5

About ethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate

ethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate (PubChem CID 14722178) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate
PubChem CID14722178
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Nameethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C18H16N4O2/c1-2-24-17(23)13-5-3-7-15(11-13)21-18-20-10-8-16(22-18)14-6-4-9-19-12-14/h3-12H,2H2,1H3,(H,20,21,22)
InChIKeyMFCLKMZXERVGFU-UHFFFAOYSA-N
XLogP3.46
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate (CID 14722178) is ethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1.
What is the InChIKey of ethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate?
The InChIKey is MFCLKMZXERVGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-2-24-17(23)13-5-3-7-15(11-13)21-18-20-10-8-16(22-18)14-6-4-9-19-12-14/h3-12H,2H2,1H3,(H,20,21,22).
What are the key properties of ethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate?
ethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate has a molecular weight of 320.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 14722178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).