1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide

C16H15Br2N3OS — CID 2851286

IUPAC1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide
SMILESBr.O=C(CN1C2=NCCCN2c2ccccc21)c1ccc(Br)s1
InChIInChI=1S/C16H14BrN3OS.BrH/c17-15-7-6-14(22-15)13(21)10-20-12-5-2-1-4-11(12)19-9-3-8-18-16(19)20;/h1-2,4-7H,3,8-10H2;1H
InChIKeyJGVPNAHHHQATJA-UHFFFAOYSA-N
MW457.19 g/mol
LogP4.36
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide

1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide (PubChem CID 2851286) has the molecular formula C16H15Br2N3OS and a molecular weight of 457.19 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide
PubChem CID2851286
Molecular FormulaC16H15Br2N3OS
Molecular Weight457.19 g/mol
Exact Mass454.93
IUPAC Name1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide
SMILESBr.O=C(CN1C2=NCCCN2c2ccccc21)c1ccc(Br)s1
InChIInChI=1S/C16H14BrN3OS.BrH/c17-15-7-6-14(22-15)13(21)10-20-12-5-2-1-4-11(12)19-9-3-8-18-16(19)20;/h1-2,4-7H,3,8-10H2;1H
InChIKeyJGVPNAHHHQATJA-UHFFFAOYSA-N
XLogP4.36
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.19
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide (CID 2851286) is 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide is Br.O=C(CN1C2=NCCCN2c2ccccc21)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide?
The InChIKey is JGVPNAHHHQATJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS.BrH/c17-15-7-6-14(22-15)13(21)10-20-12-5-2-1-4-11(12)19-9-3-8-18-16(19)20;/h1-2,4-7H,3,8-10H2;1H.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide?
1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide has a molecular weight of 457.19 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone;hydrobromide is sourced from PubChem (CID 2851286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).