1-[8-bromo-5-(3,4-dihydro-2H-chromen-5-ylmethylamino)imidazo[1,2-c]pyrimidin-2-yl]ethanone

C18H17BrN4O2 — CID 159295764

IUPAC1-[8-bromo-5-(3,4-dihydro-2H-chromen-5-ylmethylamino)imidazo[1,2-c]pyrimidin-2-yl]ethanone
SMILESCC(=O)c1cn2c(NCc3cccc4c3CCCO4)ncc(Br)c2n1
InChIInChI=1S/C18H17BrN4O2/c1-11(24)15-10-23-17(22-15)14(19)9-21-18(23)20-8-12-4-2-6-16-13(12)5-3-7-25-16/h2,4,6,9-10H,3,5,7-8H2,1H3,(H,20,21)
InChIKeyLLDLTNQRIVTBAD-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.63
Rot. Bonds4

About 1-[8-bromo-5-(3,4-dihydro-2H-chromen-5-ylmethylamino)imidazo[1,2-c]pyrimidin-2-yl]ethanone

1-[8-bromo-5-(3,4-dihydro-2H-chromen-5-ylmethylamino)imidazo[1,2-c]pyrimidin-2-yl]ethanone (PubChem CID 159295764) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 1-[8-bromo-5-(3,4-dihydro-2H-chromen-5-ylmethylamino)imidazo[1,2-c]pyrimidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-bromo-5-(3,4-dihydro-2H-chromen-5-ylmethylamino)imidazo[1,2-c]pyrimidin-2-yl]ethanone
PubChem CID159295764
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC Name1-[8-bromo-5-(3,4-dihydro-2H-chromen-5-ylmethylamino)imidazo[1,2-c]pyrimidin-2-yl]ethanone
SMILESCC(=O)c1cn2c(NCc3cccc4c3CCCO4)ncc(Br)c2n1
InChIInChI=1S/C18H17BrN4O2/c1-11(24)15-10-23-17(22-15)14(19)9-21-18(23)20-8-12-4-2-6-16-13(12)5-3-7-25-16/h2,4,6,9-10H,3,5,7-8H2,1H3,(H,20,21)
InChIKeyLLDLTNQRIVTBAD-UHFFFAOYSA-N
XLogP3.63
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[8-bromo-5-(3,4-dihydro-2H-chromen-5-ylmethylamino)imidazo[1,2-c]pyrimidin-2-yl]ethanone?
The IUPAC name of 1-[8-bromo-5-(3,4-dihydro-2H-chromen-5-ylmethylamino)imidazo[1,2-c]pyrimidin-2-yl]ethanone (CID 159295764) is 1-[8-bromo-5-(3,4-dihydro-2H-chromen-5-ylmethylamino)imidazo[1,2-c]pyrimidin-2-yl]ethanone.
What is the SMILES notation for 1-[8-bromo-5-(3,4-dihydro-2H-chromen-5-ylmethylamino)imidazo[1,2-c]pyrimidin-2-yl]ethanone?
The canonical SMILES for 1-[8-bromo-5-(3,4-dihydro-2H-chromen-5-ylmethylamino)imidazo[1,2-c]pyrimidin-2-yl]ethanone is CC(=O)c1cn2c(NCc3cccc4c3CCCO4)ncc(Br)c2n1.
What is the InChIKey of 1-[8-bromo-5-(3,4-dihydro-2H-chromen-5-ylmethylamino)imidazo[1,2-c]pyrimidin-2-yl]ethanone?
The InChIKey is LLDLTNQRIVTBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c1-11(24)15-10-23-17(22-15)14(19)9-21-18(23)20-8-12-4-2-6-16-13(12)5-3-7-25-16/h2,4,6,9-10H,3,5,7-8H2,1H3,(H,20,21).
What are the key properties of 1-[8-bromo-5-(3,4-dihydro-2H-chromen-5-ylmethylamino)imidazo[1,2-c]pyrimidin-2-yl]ethanone?
1-[8-bromo-5-(3,4-dihydro-2H-chromen-5-ylmethylamino)imidazo[1,2-c]pyrimidin-2-yl]ethanone has a molecular weight of 401.26 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-bromo-5-(3,4-dihydro-2H-chromen-5-ylmethylamino)imidazo[1,2-c]pyrimidin-2-yl]ethanone is sourced from PubChem (CID 159295764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).