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

C18H17BrN4O3 — CID 2852956

IUPAC2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
SMILESBr.O=C(CN1C2=NCCCN2c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O3.BrH/c23-17(13-6-8-14(9-7-13)22(24)25)12-21-16-5-2-1-4-15(16)20-11-3-10-19-18(20)21;/h1-2,4-9H,3,10-12H2;1H
InChIKeyXRPMWOGVUCYETN-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.44
Rot. Bonds4

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

2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-nitrophenyl)ethanone;hydrobromide (PubChem CID 2852956) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-nitrophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
PubChem CID2852956
Molecular FormulaC18H17BrN4O3
Molecular Weight417.26 g/mol
Exact Mass416.05
IUPAC Name2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
SMILESBr.O=C(CN1C2=NCCCN2c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O3.BrH/c23-17(13-6-8-14(9-7-13)22(24)25)12-21-16-5-2-1-4-15(16)20-11-3-10-19-18(20)21;/h1-2,4-9H,3,10-12H2;1H
InChIKeyXRPMWOGVUCYETN-UHFFFAOYSA-N
XLogP3.44
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-nitrophenyl)ethanone;hydrobromide?
The IUPAC name of 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-nitrophenyl)ethanone;hydrobromide (CID 2852956) is 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-nitrophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-nitrophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-nitrophenyl)ethanone;hydrobromide is Br.O=C(CN1C2=NCCCN2c2ccccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-nitrophenyl)ethanone;hydrobromide?
The InChIKey is XRPMWOGVUCYETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3.BrH/c23-17(13-6-8-14(9-7-13)22(24)25)12-21-16-5-2-1-4-15(16)20-11-3-10-19-18(20)21;/h1-2,4-9H,3,10-12H2;1H.
What are the key properties of 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-nitrophenyl)ethanone;hydrobromide?
2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-nitrophenyl)ethanone;hydrobromide has a molecular weight of 417.26 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-nitrophenyl)ethanone;hydrobromide is sourced from PubChem (CID 2852956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).