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

C22H16Cl3N3O — CID 90683261

IUPAC(3R)-3-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
SMILESOC1=C2Nc3ccccc3N2CN(c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl3N3O/c23-14-7-5-13(6-8-14)20-21(29)22-26-18-3-1-2-4-19(18)28(22)12-27(20)17-10-15(24)9-16(25)11-17/h1-11,20,26,29H,12H2/t20-/m1/s1
InChIKeyRGBNIJKBSKAZHP-HXUWFJFHSA-N
MW444.75 g/mol
LogP6.82
Rot. Bonds2

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

(3R)-3-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol (PubChem CID 90683261) has the molecular formula C22H16Cl3N3O and a molecular weight of 444.75 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
PubChem CID90683261
Molecular FormulaC22H16Cl3N3O
Molecular Weight444.75 g/mol
Exact Mass443.04
IUPAC Name(3R)-3-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
SMILESOC1=C2Nc3ccccc3N2CN(c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl3N3O/c23-14-7-5-13(6-8-14)20-21(29)22-26-18-3-1-2-4-19(18)28(22)12-27(20)17-10-15(24)9-16(25)11-17/h1-11,20,26,29H,12H2/t20-/m1/s1
InChIKeyRGBNIJKBSKAZHP-HXUWFJFHSA-N
XLogP6.82
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol (CID 90683261) is (3R)-3-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol is OC1=C2Nc3ccccc3N2CN(c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
The InChIKey is RGBNIJKBSKAZHP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H16Cl3N3O/c23-14-7-5-13(6-8-14)20-21(29)22-26-18-3-1-2-4-19(18)28(22)12-27(20)17-10-15(24)9-16(25)11-17/h1-11,20,26,29H,12H2/t20-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
(3R)-3-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol has a molecular weight of 444.75 g/mol, XLogP of 6.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol is sourced from PubChem (CID 90683261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).