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

C17H14N4O2 — CID 15653007

IUPACmethyl 4-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(-c3ccccn3)n2)cc1
InChIInChI=1S/C17H14N4O2/c1-23-16(22)12-5-7-13(8-6-12)20-17-19-11-9-15(21-17)14-4-2-3-10-18-14/h2-11H,1H3,(H,19,20,21)
InChIKeyRTIIDQZTAIQXSL-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.07
Rot. Bonds4

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

methyl 4-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate (PubChem CID 15653007) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is methyl 4-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate
PubChem CID15653007
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Namemethyl 4-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(-c3ccccn3)n2)cc1
InChIInChI=1S/C17H14N4O2/c1-23-16(22)12-5-7-13(8-6-12)20-17-19-11-9-15(21-17)14-4-2-3-10-18-14/h2-11H,1H3,(H,19,20,21)
InChIKeyRTIIDQZTAIQXSL-UHFFFAOYSA-N
XLogP3.07
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of methyl 4-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate (CID 15653007) is methyl 4-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate is COC(=O)c1ccc(Nc2nccc(-c3ccccn3)n2)cc1.
What is the InChIKey of methyl 4-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate?
The InChIKey is RTIIDQZTAIQXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-23-16(22)12-5-7-13(8-6-12)20-17-19-11-9-15(21-17)14-4-2-3-10-18-14/h2-11H,1H3,(H,19,20,21).
What are the key properties of methyl 4-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate?
methyl 4-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate has a molecular weight of 306.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 15653007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).