ethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate

C23H19N5O3 — CID 73346612

IUPACethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1
InChIInChI=1S/C23H19N5O3/c1-2-31-23(30)17-8-9-20(28-11-10-24-15-28)19(12-17)27-22(29)18-13-25-21(26-14-18)16-6-4-3-5-7-16/h3-15H,2H2,1H3,(H,27,29)
InChIKeyCQJBXYSWHIUOHJ-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.76
Rot. Bonds6

About ethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate

ethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate (PubChem CID 73346612) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is ethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate
PubChem CID73346612
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Nameethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1
InChIInChI=1S/C23H19N5O3/c1-2-31-23(30)17-8-9-20(28-11-10-24-15-28)19(12-17)27-22(29)18-13-25-21(26-14-18)16-6-4-3-5-7-16/h3-15H,2H2,1H3,(H,27,29)
InChIKeyCQJBXYSWHIUOHJ-UHFFFAOYSA-N
XLogP3.76
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate (CID 73346612) is ethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate is CCOC(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1.
What is the InChIKey of ethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate?
The InChIKey is CQJBXYSWHIUOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-2-31-23(30)17-8-9-20(28-11-10-24-15-28)19(12-17)27-22(29)18-13-25-21(26-14-18)16-6-4-3-5-7-16/h3-15H,2H2,1H3,(H,27,29).
What are the key properties of ethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate?
ethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate has a molecular weight of 413.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-imidazol-1-yl-3-[(2-phenylpyrimidine-5-carbonyl)amino]benzoate is sourced from PubChem (CID 73346612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).