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

C25H25N3O2 — CID 90683221

IUPAC(3R)-2-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
SMILESCOc1ccccc1[C@@H]1C(O)=C2Nc3ccccc3N2CN1c1c(C)cccc1C
InChIInChI=1S/C25H25N3O2/c1-16-9-8-10-17(2)22(16)28-15-27-20-13-6-5-12-19(20)26-25(27)24(29)23(28)18-11-4-7-14-21(18)30-3/h4-14,23,26,29H,15H2,1-3H3/t23-/m1/s1
InChIKeyQLEGAIXOPYMYBJ-HSZRJFAPSA-N
MW399.49 g/mol
LogP5.49
Rot. Bonds3

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

(3R)-2-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol (PubChem CID 90683221) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3R)-2-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol.

Molecular Properties

Compound Name(3R)-2-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
PubChem CID90683221
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name(3R)-2-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
SMILESCOc1ccccc1[C@@H]1C(O)=C2Nc3ccccc3N2CN1c1c(C)cccc1C
InChIInChI=1S/C25H25N3O2/c1-16-9-8-10-17(2)22(16)28-15-27-20-13-6-5-12-19(20)26-25(27)24(29)23(28)18-11-4-7-14-21(18)30-3/h4-14,23,26,29H,15H2,1-3H3/t23-/m1/s1
InChIKeyQLEGAIXOPYMYBJ-HSZRJFAPSA-N
XLogP5.49
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
The IUPAC name of (3R)-2-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol (CID 90683221) is (3R)-2-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol.
What is the SMILES notation for (3R)-2-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
The canonical SMILES for (3R)-2-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol is COc1ccccc1[C@@H]1C(O)=C2Nc3ccccc3N2CN1c1c(C)cccc1C.
What is the InChIKey of (3R)-2-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
The InChIKey is QLEGAIXOPYMYBJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-16-9-8-10-17(2)22(16)28-15-27-20-13-6-5-12-19(20)26-25(27)24(29)23(28)18-11-4-7-14-21(18)30-3/h4-14,23,26,29H,15H2,1-3H3/t23-/m1/s1.
What are the key properties of (3R)-2-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
(3R)-2-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol has a molecular weight of 399.49 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol is sourced from PubChem (CID 90683221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).