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

C18H16N4O2 — CID 90353046

IUPACethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ccnc(-c3ccncc3)n2)c1
InChIInChI=1S/C18H16N4O2/c1-2-24-18(23)14-4-3-5-15(12-14)21-16-8-11-20-17(22-16)13-6-9-19-10-7-13/h3-12H,2H2,1H3,(H,20,21,22)
InChIKeyLEBPQOLKHNPEGD-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.46
Rot. Bonds5

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

ethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate (PubChem CID 90353046) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate
PubChem CID90353046
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Nameethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ccnc(-c3ccncc3)n2)c1
InChIInChI=1S/C18H16N4O2/c1-2-24-18(23)14-4-3-5-15(12-14)21-16-8-11-20-17(22-16)13-6-9-19-10-7-13/h3-12H,2H2,1H3,(H,20,21,22)
InChIKeyLEBPQOLKHNPEGD-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-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate
CID 90353161
N-(2-methylpropyl)-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331360
N-(3-chlorophenyl)-3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46331241
ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906297
ethyl 3-acetamidobenzoate
CID 700589
3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 56767951
3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 46331137
1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone
CID 117089370
ethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoate
CID 70602263
ethyl 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate
CID 20881472
ethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate
CID 69235737
N-(3,4-dimethoxyphenyl)-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331382

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate (CID 90353046) is ethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2ccnc(-c3ccncc3)n2)c1.
What is the InChIKey of ethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate?
The InChIKey is LEBPQOLKHNPEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-2-24-18(23)14-4-3-5-15(12-14)21-16-8-11-20-17(22-16)13-6-9-19-10-7-13/h3-12H,2H2,1H3,(H,20,21,22).
What are the key properties of ethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate?
ethyl 3-[(2-pyridin-4-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 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 90353046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).