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

C18H16BrFN4O3 — CID 139381834

IUPACethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c2n1
InChIInChI=1S/C18H16BrFN4O3/c1-2-26-17(25)14-9-24-16(23-14)12(19)8-22-18(24)21-7-11-10-5-6-27-15(10)4-3-13(11)20/h3-4,8-9H,2,5-7H2,1H3,(H,21,22)
InChIKeyPOJLFXSHDKTYNB-UHFFFAOYSA-N
MW435.25 g/mol
LogP3.35
Rot. Bonds5

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

ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate (PubChem CID 139381834) has the molecular formula C18H16BrFN4O3 and a molecular weight of 435.25 g/mol. Its IUPAC name is ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate
PubChem CID139381834
Molecular FormulaC18H16BrFN4O3
Molecular Weight435.25 g/mol
Exact Mass434.04
IUPAC Nameethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c2n1
InChIInChI=1S/C18H16BrFN4O3/c1-2-26-17(25)14-9-24-16(23-14)12(19)8-22-18(24)21-7-11-10-5-6-27-15(10)4-3-13(11)20/h3-4,8-9H,2,5-7H2,1H3,(H,21,22)
InChIKeyPOJLFXSHDKTYNB-UHFFFAOYSA-N
XLogP3.35
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate (CID 139381834) is ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate is CCOC(=O)c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c2n1.
What is the InChIKey of ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate?
The InChIKey is POJLFXSHDKTYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O3/c1-2-26-17(25)14-9-24-16(23-14)12(19)8-22-18(24)21-7-11-10-5-6-27-15(10)4-3-13(11)20/h3-4,8-9H,2,5-7H2,1H3,(H,21,22).
What are the key properties of ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate?
ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate has a molecular weight of 435.25 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate is sourced from PubChem (CID 139381834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).