ethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-methylamino]benzoate

C23H19FN4O3 — CID 118045047

IUPACethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N(C)C(=O)c2c(-c3ccc(F)cc3)nc3ncccn23)cc1
InChIInChI=1S/C23H19FN4O3/c1-3-31-22(30)16-7-11-18(12-8-16)27(2)21(29)20-19(15-5-9-17(24)10-6-15)26-23-25-13-4-14-28(20)23/h4-14H,3H2,1-2H3
InChIKeyMHMSUBFDZXVWHA-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.99
Rot. Bonds5

About ethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-methylamino]benzoate

ethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-methylamino]benzoate (PubChem CID 118045047) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is ethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-methylamino]benzoate
PubChem CID118045047
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Nameethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N(C)C(=O)c2c(-c3ccc(F)cc3)nc3ncccn23)cc1
InChIInChI=1S/C23H19FN4O3/c1-3-31-22(30)16-7-11-18(12-8-16)27(2)21(29)20-19(15-5-9-17(24)10-6-15)26-23-25-13-4-14-28(20)23/h4-14H,3H2,1-2H3
InChIKeyMHMSUBFDZXVWHA-UHFFFAOYSA-N
XLogP3.99
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-methylamino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-methylamino]benzoate (CID 118045047) is ethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-methylamino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-methylamino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-methylamino]benzoate is CCOC(=O)c1ccc(N(C)C(=O)c2c(-c3ccc(F)cc3)nc3ncccn23)cc1.
What is the InChIKey of ethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-methylamino]benzoate?
The InChIKey is MHMSUBFDZXVWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-3-31-22(30)16-7-11-18(12-8-16)27(2)21(29)20-19(15-5-9-17(24)10-6-15)26-23-25-13-4-14-28(20)23/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-methylamino]benzoate?
ethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-methylamino]benzoate has a molecular weight of 418.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-methylamino]benzoate is sourced from PubChem (CID 118045047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).