ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate

C24H21FN4O3 — CID 155580169

IUPACethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12
InChIInChI=1S/C24H21FN4O3/c1-2-31-23(30)21-22-17(15-6-4-3-5-7-15)12-26-24(29(22)14-28-21)27-13-18-16-10-11-32-20(16)9-8-19(18)25/h3-9,12,14H,2,10-11,13H2,1H3,(H,26,27)
InChIKeyAIVGFFIRFPOCGI-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.26
Rot. Bonds6

About ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate

ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate (PubChem CID 155580169) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
PubChem CID155580169
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Nameethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12
InChIInChI=1S/C24H21FN4O3/c1-2-31-23(30)21-22-17(15-6-4-3-5-7-15)12-26-24(29(22)14-28-21)27-13-18-16-10-11-32-20(16)9-8-19(18)25/h3-9,12,14H,2,10-11,13H2,1H3,(H,26,27)
InChIKeyAIVGFFIRFPOCGI-UHFFFAOYSA-N
XLogP4.26
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate?
The IUPAC name of ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate (CID 155580169) is ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate?
The canonical SMILES for ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate is CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12.
What is the InChIKey of ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate?
The InChIKey is AIVGFFIRFPOCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-2-31-23(30)21-22-17(15-6-4-3-5-7-15)12-26-24(29(22)14-28-21)27-13-18-16-10-11-32-20(16)9-8-19(18)25/h3-9,12,14H,2,10-11,13H2,1H3,(H,26,27).
What are the key properties of ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate?
ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate has a molecular weight of 432.46 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate is sourced from PubChem (CID 155580169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).