6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole

C27H22N8 — CID 90990493

IUPAC6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole
SMILESCCC=CC(c1nc2ccc(-c3ncccn3)cc2[nH]1)c1nc2ccc(-c3ncccn3)cc2[nH]1
InChIInChI=1S/C27H22N8/c1-2-3-6-19(26-32-20-9-7-17(15-22(20)34-26)24-28-11-4-12-29-24)27-33-21-10-8-18(16-23(21)35-27)25-30-13-5-14-31-25/h3-16,19H,2H2,1H3,(H,32,34)(H,33,35)
InChIKeyCHUVOCZOBSYGJR-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.45
Rot. Bonds6

About 6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole

6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole (PubChem CID 90990493) has the molecular formula C27H22N8 and a molecular weight of 458.53 g/mol. Its IUPAC name is 6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole
PubChem CID90990493
Molecular FormulaC27H22N8
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole
SMILESCCC=CC(c1nc2ccc(-c3ncccn3)cc2[nH]1)c1nc2ccc(-c3ncccn3)cc2[nH]1
InChIInChI=1S/C27H22N8/c1-2-3-6-19(26-32-20-9-7-17(15-22(20)34-26)24-28-11-4-12-29-24)27-33-21-10-8-18(16-23(21)35-27)25-30-13-5-14-31-25/h3-16,19H,2H2,1H3,(H,32,34)(H,33,35)
InChIKeyCHUVOCZOBSYGJR-UHFFFAOYSA-N
XLogP5.45
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pentyl]-1H-benzimidazole
CID 69026689
6-phenyl-2-propan-2-yl-1H-benzimidazole
CID 58158979
(1S)-1-(6-quinolin-8-yl-1H-benzimidazol-2-yl)ethanol
CID 95188258
6-(3H-benzimidazol-5-yl)-2-pent-2-enyl-1H-benzimidazole
CID 54501335
5-[1,4-bis(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)but-3-enyl]-5-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)butyl]benzimidazole
CID 69409779
2-butyl-6-(2-butyl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 101449351
N-methyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)heptan-1-amine
CID 145014227
2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole
CID 82331877
[6-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]methanol
CID 816966
2-butan-2-yl-6-iodo-1H-benzimidazole
CID 176683377
4-methyl-2-(6-pyridin-4-yl-1H-benzimidazol-2-yl)pentan-1-amine
CID 118864462
(1R)-N,3-dimethyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)butan-1-amine
CID 118864343

Frequently Asked Questions

What is the IUPAC name of 6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole?
The IUPAC name of 6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole (CID 90990493) is 6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole.
What is the SMILES notation for 6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole?
The canonical SMILES for 6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole is CCC=CC(c1nc2ccc(-c3ncccn3)cc2[nH]1)c1nc2ccc(-c3ncccn3)cc2[nH]1.
What is the InChIKey of 6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole?
The InChIKey is CHUVOCZOBSYGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8/c1-2-3-6-19(26-32-20-9-7-17(15-22(20)34-26)24-28-11-4-12-29-24)27-33-21-10-8-18(16-23(21)35-27)25-30-13-5-14-31-25/h3-16,19H,2H2,1H3,(H,32,34)(H,33,35).
What are the key properties of 6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole?
6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole has a molecular weight of 458.53 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrimidin-2-yl-2-[1-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)pent-2-enyl]-1H-benzimidazole is sourced from PubChem (CID 90990493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).