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

C17H14N4O2 — CID 11438191

IUPACmethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C17H14N4O2/c1-23-16(22)12-4-2-6-14(10-12)20-17-19-9-7-15(21-17)13-5-3-8-18-11-13/h2-11H,1H3,(H,19,20,21)
InChIKeyVKYYLDREEKEXRF-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.07
Rot. Bonds4

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

methyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate (PubChem CID 11438191) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is methyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate
PubChem CID11438191
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Namemethyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C17H14N4O2/c1-23-16(22)12-4-2-6-14(10-12)20-17-19-9-7-15(21-17)13-5-3-8-18-11-13/h2-11H,1H3,(H,19,20,21)
InChIKeyVKYYLDREEKEXRF-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 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of methyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate (CID 11438191) is methyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate is COC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1.
What is the InChIKey of methyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate?
The InChIKey is VKYYLDREEKEXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-23-16(22)12-4-2-6-14(10-12)20-17-19-9-7-15(21-17)13-5-3-8-18-11-13/h2-11H,1H3,(H,19,20,21).
What are the key properties of methyl 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate?
methyl 3-[(4-pyridin-3-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 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 11438191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).