ethyl 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzoate

C20H19N3O2 — CID 694929

IUPACethyl 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H19N3O2/c1-3-25-20(24)16-9-11-17(12-10-16)22-18-13-14(2)21-19(23-18)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,21,22,23)
InChIKeyMHPIVQZZFBEHAM-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.37
Rot. Bonds5

About ethyl 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzoate

ethyl 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzoate (PubChem CID 694929) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzoate
PubChem CID694929
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Nameethyl 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H19N3O2/c1-3-25-20(24)16-9-11-17(12-10-16)22-18-13-14(2)21-19(23-18)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,21,22,23)
InChIKeyMHPIVQZZFBEHAM-UHFFFAOYSA-N
XLogP4.37
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzoate (CID 694929) is ethyl 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzoate?
The InChIKey is MHPIVQZZFBEHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-3-25-20(24)16-9-11-17(12-10-16)22-18-13-14(2)21-19(23-18)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzoate?
ethyl 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzoate has a molecular weight of 333.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 694929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).