ethyl 4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate

C19H18N4O2 — CID 78319517

IUPACethyl 4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(-c3cccnc3)n2)cc1
InChIInChI=1S/C19H18N4O2/c1-3-25-19(24)14-6-8-16(9-7-14)22-17-11-13(2)21-18(23-17)15-5-4-10-20-12-15/h4-12H,3H2,1-2H3,(H,21,22,23)
InChIKeyAGGDYERONRQCPJ-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.77
Rot. Bonds5

About ethyl 4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate

ethyl 4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate (PubChem CID 78319517) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is ethyl 4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate
PubChem CID78319517
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Nameethyl 4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(-c3cccnc3)n2)cc1
InChIInChI=1S/C19H18N4O2/c1-3-25-19(24)14-6-8-16(9-7-14)22-17-11-13(2)21-18(23-17)15-5-4-10-20-12-15/h4-12H,3H2,1-2H3,(H,21,22,23)
InChIKeyAGGDYERONRQCPJ-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-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate (CID 78319517) is ethyl 4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C)nc(-c3cccnc3)n2)cc1.
What is the InChIKey of ethyl 4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate?
The InChIKey is AGGDYERONRQCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-3-25-19(24)14-6-8-16(9-7-14)22-17-11-13(2)21-18(23-17)15-5-4-10-20-12-15/h4-12H,3H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate?
ethyl 4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-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-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 78319517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).