methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate bromide

C13H15BrN3O2- — CID 53350757

IUPACmethyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate bromide
SMILESCOC(=O)CN1C2=NCCCN2c2ccccc21.[Br-]
InChIInChI=1S/C13H15N3O2.BrH/c1-18-12(17)9-16-11-6-3-2-5-10(11)15-8-4-7-14-13(15)16;/h2-3,5-6H,4,7-9H2,1H3;1H/p-1
InChIKeyNQHKMXWTXVTIGN-UHFFFAOYSA-M
MW325.19 g/mol
LogP-1.75
Rot. Bonds2

About methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate bromide

methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate bromide (PubChem CID 53350757) has the molecular formula C13H15BrN3O2- and a molecular weight of 325.19 g/mol. Its IUPAC name is methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate bromide.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate bromide
PubChem CID53350757
Molecular FormulaC13H15BrN3O2-
Molecular Weight325.19 g/mol
Exact Mass324.04
IUPAC Namemethyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate bromide
SMILESCOC(=O)CN1C2=NCCCN2c2ccccc21.[Br-]
InChIInChI=1S/C13H15N3O2.BrH/c1-18-12(17)9-16-11-6-3-2-5-10(11)15-8-4-7-14-13(15)16;/h2-3,5-6H,4,7-9H2,1H3;1H/p-1
InChIKeyNQHKMXWTXVTIGN-UHFFFAOYSA-M
XLogP-1.75
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 5-1.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate bromide?
The IUPAC name of methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate bromide (CID 53350757) is methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate bromide.
What is the SMILES notation for methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate bromide?
The canonical SMILES for methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate bromide is COC(=O)CN1C2=NCCCN2c2ccccc21.[Br-].
What is the InChIKey of methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate bromide?
The InChIKey is NQHKMXWTXVTIGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15N3O2.BrH/c1-18-12(17)9-16-11-6-3-2-5-10(11)15-8-4-7-14-13(15)16;/h2-3,5-6H,4,7-9H2,1H3;1H/p-1.
What are the key properties of methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate bromide?
methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate bromide has a molecular weight of 325.19 g/mol, XLogP of -1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate bromide is sourced from PubChem (CID 53350757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).