(3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol

C22H18BrN3O2 — CID 90683224

IUPAC(3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
SMILESOC1=C2Nc3ccccc3N2CN(c2ccc(Br)cc2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C22H18BrN3O2/c23-15-7-9-16(10-8-15)25-13-26-19-4-2-1-3-18(19)24-22(26)21(28)20(25)14-5-11-17(27)12-6-14/h1-12,20,24,27-28H,13H2/t20-/m1/s1
InChIKeyNLBOEBXCGXCIAI-HXUWFJFHSA-N
MW436.31 g/mol
LogP5.33
Rot. Bonds2

About (3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol

(3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol (PubChem CID 90683224) has the molecular formula C22H18BrN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is (3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol.

Molecular Properties

Compound Name(3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
PubChem CID90683224
Molecular FormulaC22H18BrN3O2
Molecular Weight436.31 g/mol
Exact Mass435.06
IUPAC Name(3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
SMILESOC1=C2Nc3ccccc3N2CN(c2ccc(Br)cc2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C22H18BrN3O2/c23-15-7-9-16(10-8-15)25-13-26-19-4-2-1-3-18(19)24-22(26)21(28)20(25)14-5-11-17(27)12-6-14/h1-12,20,24,27-28H,13H2/t20-/m1/s1
InChIKeyNLBOEBXCGXCIAI-HXUWFJFHSA-N
XLogP5.33
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
The IUPAC name of (3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol (CID 90683224) is (3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol.
What is the SMILES notation for (3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
The canonical SMILES for (3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol is OC1=C2Nc3ccccc3N2CN(c2ccc(Br)cc2)[C@@H]1c1ccc(O)cc1.
What is the InChIKey of (3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
The InChIKey is NLBOEBXCGXCIAI-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18BrN3O2/c23-15-7-9-16(10-8-15)25-13-26-19-4-2-1-3-18(19)24-22(26)21(28)20(25)14-5-11-17(27)12-6-14/h1-12,20,24,27-28H,13H2/t20-/m1/s1.
What are the key properties of (3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
(3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol has a molecular weight of 436.31 g/mol, XLogP of 5.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol is sourced from PubChem (CID 90683224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).