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

C18H16N4O2 — CID 20785943

IUPACmethyl 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C18H16N4O2/c1-24-17(23)14-6-4-13(5-7-14)11-21-18-20-10-8-16(22-18)15-3-2-9-19-12-15/h2-10,12H,11H2,1H3,(H,20,21,22)
InChIKeyDLQTWNZHCZSRAQ-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.94
Rot. Bonds5

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

methyl 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoate (PubChem CID 20785943) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoate
PubChem CID20785943
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Namemethyl 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C18H16N4O2/c1-24-17(23)14-6-4-13(5-7-14)11-21-18-20-10-8-16(22-18)15-3-2-9-19-12-15/h2-10,12H,11H2,1H3,(H,20,21,22)
InChIKeyDLQTWNZHCZSRAQ-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoate (CID 20785943) is methyl 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1.
What is the InChIKey of methyl 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoate?
The InChIKey is DLQTWNZHCZSRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-24-17(23)14-6-4-13(5-7-14)11-21-18-20-10-8-16(22-18)15-3-2-9-19-12-15/h2-10,12H,11H2,1H3,(H,20,21,22).
What are the key properties of methyl 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoate?
methyl 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoate has a molecular weight of 320.35 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 20785943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).