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

C24H27N7O — CID 71547785

IUPAC2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(oxolan-2-ylmethyl)benzimidazole
SMILESCc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2CC2CCCO2)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C24H27N7O/c1-14-26-21(12-23(27-14)31-16(3)25-15(2)29-31)18-11-19(18)24-28-20-8-4-5-9-22(20)30(24)13-17-7-6-10-32-17/h4-5,8-9,12,17-19H,6-7,10-11,13H2,1-3H3/t17?,18-,19-/m1/s1
InChIKeyKWDFSPORJXUPLB-OMKBGSMGSA-N
MW429.53 g/mol
LogP3.78
Rot. Bonds5

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

2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(oxolan-2-ylmethyl)benzimidazole (PubChem CID 71547785) has the molecular formula C24H27N7O and a molecular weight of 429.53 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-(oxolan-2-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-(oxolan-2-ylmethyl)benzimidazole
PubChem CID71547785
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(oxolan-2-ylmethyl)benzimidazole
SMILESCc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2CC2CCCO2)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C24H27N7O/c1-14-26-21(12-23(27-14)31-16(3)25-15(2)29-31)18-11-19(18)24-28-20-8-4-5-9-22(20)30(24)13-17-7-6-10-32-17/h4-5,8-9,12,17-19H,6-7,10-11,13H2,1-3H3/t17?,18-,19-/m1/s1
InChIKeyKWDFSPORJXUPLB-OMKBGSMGSA-N
XLogP3.78
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.78
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-4-ylmethyl)benzimidazole
CID 71547786
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-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 90381596
4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine
CID 89486933
2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 71547705
2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 90381595
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-[(1R,2R)-2-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 71548049
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
2-[(1R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole
CID 166910996

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-(oxolan-2-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-(oxolan-2-ylmethyl)benzimidazole (CID 71547785) is 2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(oxolan-2-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-(oxolan-2-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-(oxolan-2-ylmethyl)benzimidazole is Cc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2CC2CCCO2)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-(oxolan-2-ylmethyl)benzimidazole?
The InChIKey is KWDFSPORJXUPLB-OMKBGSMGSA-N. The full InChI is InChI=1S/C24H27N7O/c1-14-26-21(12-23(27-14)31-16(3)25-15(2)29-31)18-11-19(18)24-28-20-8-4-5-9-22(20)30(24)13-17-7-6-10-32-17/h4-5,8-9,12,17-19H,6-7,10-11,13H2,1-3H3/t17?,18-,19-/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-(oxolan-2-ylmethyl)benzimidazole?
2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(oxolan-2-ylmethyl)benzimidazole has a molecular weight of 429.53 g/mol, XLogP of 3.78, 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-(oxolan-2-ylmethyl)benzimidazole is sourced from PubChem (CID 71547785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).