(2R)-2-(4-bromophenyl)-2,3-dihydro-1H-pyrimido[1,2-a]benzimidazol-4-one

C16H12BrN3O — CID 139058465

IUPAC(2R)-2-(4-bromophenyl)-2,3-dihydro-1H-pyrimido[1,2-a]benzimidazol-4-one
SMILESO=C1C[C@H](c2ccc(Br)cc2)Nc2nc3ccccc3n21
InChIInChI=1S/C16H12BrN3O/c17-11-7-5-10(6-8-11)13-9-15(21)20-14-4-2-1-3-12(14)18-16(20)19-13/h1-8,13H,9H2,(H,18,19)/t13-/m1/s1
InChIKeyOJJNXGGFSUFYMK-CYBMUJFWSA-N
MW342.20 g/mol
LogP4.00
Rot. Bonds1

About (2R)-2-(4-bromophenyl)-2,3-dihydro-1H-pyrimido[1,2-a]benzimidazol-4-one

(2R)-2-(4-bromophenyl)-2,3-dihydro-1H-pyrimido[1,2-a]benzimidazol-4-one (PubChem CID 139058465) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is (2R)-2-(4-bromophenyl)-2,3-dihydro-1H-pyrimido[1,2-a]benzimidazol-4-one.

Molecular Properties

Compound Name(2R)-2-(4-bromophenyl)-2,3-dihydro-1H-pyrimido[1,2-a]benzimidazol-4-one
PubChem CID139058465
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name(2R)-2-(4-bromophenyl)-2,3-dihydro-1H-pyrimido[1,2-a]benzimidazol-4-one
SMILESO=C1C[C@H](c2ccc(Br)cc2)Nc2nc3ccccc3n21
InChIInChI=1S/C16H12BrN3O/c17-11-7-5-10(6-8-11)13-9-15(21)20-14-4-2-1-3-12(14)18-16(20)19-13/h1-8,13H,9H2,(H,18,19)/t13-/m1/s1
InChIKeyOJJNXGGFSUFYMK-CYBMUJFWSA-N
XLogP4.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromophenyl)-2,3-dihydro-1H-pyrimido[1,2-a]benzimidazol-4-one?
The IUPAC name of (2R)-2-(4-bromophenyl)-2,3-dihydro-1H-pyrimido[1,2-a]benzimidazol-4-one (CID 139058465) is (2R)-2-(4-bromophenyl)-2,3-dihydro-1H-pyrimido[1,2-a]benzimidazol-4-one.
What is the SMILES notation for (2R)-2-(4-bromophenyl)-2,3-dihydro-1H-pyrimido[1,2-a]benzimidazol-4-one?
The canonical SMILES for (2R)-2-(4-bromophenyl)-2,3-dihydro-1H-pyrimido[1,2-a]benzimidazol-4-one is O=C1C[C@H](c2ccc(Br)cc2)Nc2nc3ccccc3n21.
What is the InChIKey of (2R)-2-(4-bromophenyl)-2,3-dihydro-1H-pyrimido[1,2-a]benzimidazol-4-one?
The InChIKey is OJJNXGGFSUFYMK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H12BrN3O/c17-11-7-5-10(6-8-11)13-9-15(21)20-14-4-2-1-3-12(14)18-16(20)19-13/h1-8,13H,9H2,(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-(4-bromophenyl)-2,3-dihydro-1H-pyrimido[1,2-a]benzimidazol-4-one?
(2R)-2-(4-bromophenyl)-2,3-dihydro-1H-pyrimido[1,2-a]benzimidazol-4-one has a molecular weight of 342.20 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromophenyl)-2,3-dihydro-1H-pyrimido[1,2-a]benzimidazol-4-one is sourced from PubChem (CID 139058465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).