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

C19H18N4O2 — CID 44828737

IUPACethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C19H18N4O2/c1-3-25-18(24)14-7-6-13(2)17(11-14)23-19-21-10-8-16(22-19)15-5-4-9-20-12-15/h4-12H,3H2,1-2H3,(H,21,22,23)
InChIKeySYTLMFJJRMLMIO-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.77
Rot. Bonds5

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

ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate (PubChem CID 44828737) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate
PubChem CID44828737
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Nameethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C19H18N4O2/c1-3-25-18(24)14-7-6-13(2)17(11-14)23-19-21-10-8-16(22-19)15-5-4-9-20-12-15/h4-12H,3H2,1-2H3,(H,21,22,23)
InChIKeySYTLMFJJRMLMIO-UHFFFAOYSA-N
XLogP3.77
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate (CID 44828737) is ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate is CCOC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1.
What is the InChIKey of ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate?
The InChIKey is SYTLMFJJRMLMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-3-25-18(24)14-7-6-13(2)17(11-14)23-19-21-10-8-16(22-19)15-5-4-9-20-12-15/h4-12H,3H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate?
ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate has a molecular weight of 334.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 44828737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).