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

C18H15FN4O2 — CID 90353050

IUPACethyl 3-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(-c3cccnc3)n2)c(F)c1
InChIInChI=1S/C18H15FN4O2/c1-2-25-18(24)12-5-6-15(14(19)10-12)22-16-7-9-21-17(23-16)13-4-3-8-20-11-13/h3-11H,2H2,1H3,(H,21,22,23)
InChIKeyGMXHDZHTSKMQTC-UHFFFAOYSA-N
MW338.34 g/mol
LogP3.60
Rot. Bonds5

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

ethyl 3-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate (PubChem CID 90353050) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is ethyl 3-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate
PubChem CID90353050
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Nameethyl 3-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(-c3cccnc3)n2)c(F)c1
InChIInChI=1S/C18H15FN4O2/c1-2-25-18(24)12-5-6-15(14(19)10-12)22-16-7-9-21-17(23-16)13-4-3-8-20-11-13/h3-11H,2H2,1H3,(H,21,22,23)
InChIKeyGMXHDZHTSKMQTC-UHFFFAOYSA-N
XLogP3.60
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate?
The IUPAC name of ethyl 3-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate (CID 90353050) is ethyl 3-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 3-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2ccnc(-c3cccnc3)n2)c(F)c1.
What is the InChIKey of ethyl 3-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate?
The InChIKey is GMXHDZHTSKMQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2/c1-2-25-18(24)12-5-6-15(14(19)10-12)22-16-7-9-21-17(23-16)13-4-3-8-20-11-13/h3-11H,2H2,1H3,(H,21,22,23).
What are the key properties of ethyl 3-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate?
ethyl 3-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate has a molecular weight of 338.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 90353050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).