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

C24H23N3O2 — CID 90683264

IUPAC(3R)-2-(2,6-dimethylphenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
SMILESCc1cccc(C)c1N1CN2C(=C(O)[C@H]1c1ccc(O)cc1)Nc1ccccc12
InChIInChI=1S/C24H23N3O2/c1-15-6-5-7-16(2)21(15)27-14-26-20-9-4-3-8-19(20)25-24(26)23(29)22(27)17-10-12-18(28)13-11-17/h3-13,22,25,28-29H,14H2,1-2H3/t22-/m1/s1
InChIKeyBCLHLRCMMKFCCF-JOCHJYFZSA-N
MW385.47 g/mol
LogP5.19
Rot. Bonds2

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

(3R)-2-(2,6-dimethylphenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol (PubChem CID 90683264) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (3R)-2-(2,6-dimethylphenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol.

Molecular Properties

Compound Name(3R)-2-(2,6-dimethylphenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
PubChem CID90683264
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name(3R)-2-(2,6-dimethylphenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
SMILESCc1cccc(C)c1N1CN2C(=C(O)[C@H]1c1ccc(O)cc1)Nc1ccccc12
InChIInChI=1S/C24H23N3O2/c1-15-6-5-7-16(2)21(15)27-14-26-20-9-4-3-8-19(20)25-24(26)23(29)22(27)17-10-12-18(28)13-11-17/h3-13,22,25,28-29H,14H2,1-2H3/t22-/m1/s1
InChIKeyBCLHLRCMMKFCCF-JOCHJYFZSA-N
XLogP5.19
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Phenol, 4-(2,3-dihydro-1,3-dimethyl-1H-benzimidazol-2-yl)-
CID 776564
2H-Benzimidazol-2-one, 1,3-dihydro-1-(1-(2-(4-hydroxyphenyl)-2-hydroxyethyl)-4-piperidinyl)-,hydrochloride
CID 3058018
(3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
CID 90683011
(3R)-2-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
CID 90683221
(3R)-2-(4-bromophenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
CID 90683224
1,3-Bis(3,5-di-t-butyl-4-hydroxybenzyl)-1,3-di-hydrobenzimidazole-2-thione
CID 88729303
4-[3-[2-(Dimethylamino)ethyl]-1,2-dihydrobenzimidazol-2-yl]-2-fluorophenol
CID 70076817
4-[2-[4-[[3-[(4-Fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol
CID 157040368
2-[4-(3-fluoro-4-hydroxyphenyl)-3,6-dimethyl-2-oxobenzimidazol-1-yl]-N-(4-fluorophenyl)acetamide
CID 169948241
1-(3,5-Di-t-butyl-4-hydroxybenzyl)benzimidazole-2-thione
CID 133064706
1,3-Bis(2-hydroxybenzyl)-2,2-dimethyl-2,3-dihydro-1H-benzimidazole
CID 139073046
2-allyl-6-(1,3-dimethyl-2,3-dihydro-1H-benzimidazol-2-yl)phenol
CID 722740

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2,6-dimethylphenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
The IUPAC name of (3R)-2-(2,6-dimethylphenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol (CID 90683264) is (3R)-2-(2,6-dimethylphenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol.
What is the SMILES notation for (3R)-2-(2,6-dimethylphenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
The canonical SMILES for (3R)-2-(2,6-dimethylphenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol is Cc1cccc(C)c1N1CN2C(=C(O)[C@H]1c1ccc(O)cc1)Nc1ccccc12.
What is the InChIKey of (3R)-2-(2,6-dimethylphenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
The InChIKey is BCLHLRCMMKFCCF-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-15-6-5-7-16(2)21(15)27-14-26-20-9-4-3-8-19(20)25-24(26)23(29)22(27)17-10-12-18(28)13-11-17/h3-13,22,25,28-29H,14H2,1-2H3/t22-/m1/s1.
What are the key properties of (3R)-2-(2,6-dimethylphenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
(3R)-2-(2,6-dimethylphenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol has a molecular weight of 385.47 g/mol, XLogP of 5.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2,6-dimethylphenyl)-3-(4-hydroxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol is sourced from PubChem (CID 90683264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).