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

C18H16N4O2 — CID 90353161

IUPACethyl 4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(-c3cccnc3)n2)cc1
InChIInChI=1S/C18H16N4O2/c1-2-24-18(23)13-5-7-15(8-6-13)21-16-9-11-20-17(22-16)14-4-3-10-19-12-14/h3-12H,2H2,1H3,(H,20,21,22)
InChIKeyFLJAMSNBOGRBJC-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.46
Rot. Bonds5

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

ethyl 4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate (PubChem CID 90353161) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate
PubChem CID90353161
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Nameethyl 4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(-c3cccnc3)n2)cc1
InChIInChI=1S/C18H16N4O2/c1-2-24-18(23)13-5-7-15(8-6-13)21-16-9-11-20-17(22-16)14-4-3-10-19-12-14/h3-12H,2H2,1H3,(H,20,21,22)
InChIKeyFLJAMSNBOGRBJC-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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Related Compounds

ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112901962
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902880
ethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate
CID 90353046
ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906297
ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate
CID 112989376
2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride
CID 90353088
ethyl 4-(5-amino-2-pyridin-3-ylpyrimidin-4-yl)oxybenzoate
CID 141300401
ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112882773
ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate
CID 112906530
ethyl 4-[[5-(pyridin-3-ylmethylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109283332
ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112904186

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate (CID 90353161) is ethyl 4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2ccnc(-c3cccnc3)n2)cc1.
What is the InChIKey of ethyl 4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate?
The InChIKey is FLJAMSNBOGRBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-2-24-18(23)13-5-7-15(8-6-13)21-16-9-11-20-17(22-16)14-4-3-10-19-12-14/h3-12H,2H2,1H3,(H,20,21,22).
What are the key properties of ethyl 4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate?
ethyl 4-[(2-pyridin-3-ylpyrimidin-4-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 4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 90353161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).