2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole

C25H24N8 — CID 71547786

IUPAC2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole
SMILESCc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2Cc2ccncc2)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C25H24N8/c1-15-28-22(13-24(29-15)33-17(3)27-16(2)31-33)19-12-20(19)25-30-21-6-4-5-7-23(21)32(25)14-18-8-10-26-11-9-18/h4-11,13,19-20H,12,14H2,1-3H3/t19-,20-/m1/s1
InChIKeyHGJPXXVBLRBVKN-WOJBJXKFSA-N
MW436.52 g/mol
LogP4.05
Rot. Bonds5

About 2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole

2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole (PubChem CID 71547786) has the molecular formula C25H24N8 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole
PubChem CID71547786
Molecular FormulaC25H24N8
Molecular Weight436.52 g/mol
Exact Mass436.21
IUPAC Name2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole
SMILESCc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2Cc2ccncc2)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C25H24N8/c1-15-28-22(13-24(29-15)33-17(3)27-16(2)31-33)19-12-20(19)25-30-21-6-4-5-7-23(21)32(25)14-18-8-10-26-11-9-18/h4-11,13,19-20H,12,14H2,1-3H3/t19-,20-/m1/s1
InChIKeyHGJPXXVBLRBVKN-WOJBJXKFSA-N
XLogP4.05
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-2-ylmethyl)benzimidazole
CID 71547783
2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(oxolan-2-ylmethyl)benzimidazole
CID 71547785
2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 90381595
2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 71547705
2-[5-methyl-2-[2-methyl-6-[(1R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propan-2-ol
CID 118423612
(1S)-1-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethanol
CID 118423208
1-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propan-1-ol
CID 118423215
4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine
CID 90381629
2-[2-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 78107391
2-[(1R,2R)-2-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 71548049
2-methyl-1-[5-methyl-2-[2-methyl-6-[(1R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propan-1-ol
CID 118423608
2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 90381596

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole?
The IUPAC name of 2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole (CID 71547786) is 2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole.
What is the SMILES notation for 2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole?
The canonical SMILES for 2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole is Cc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2Cc2ccncc2)cc(-n2nc(C)nc2C)n1.
What is the InChIKey of 2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole?
The InChIKey is HGJPXXVBLRBVKN-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H24N8/c1-15-28-22(13-24(29-15)33-17(3)27-16(2)31-33)19-12-20(19)25-30-21-6-4-5-7-23(21)32(25)14-18-8-10-26-11-9-18/h4-11,13,19-20H,12,14H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole?
2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole has a molecular weight of 436.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole is sourced from PubChem (CID 71547786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).