2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole

C27H27N7O2 — CID 71547302

IUPAC2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole
SMILESCOc1ccc(Cc2nc(C)nn2-c2cc(C3CC3c3nc4ccccc4[nH]3)nc(C)n2)cc1OC
InChIInChI=1S/C27H27N7O2/c1-15-28-22(18-13-19(18)27-31-20-7-5-6-8-21(20)32-27)14-26(29-15)34-25(30-16(2)33-34)12-17-9-10-23(35-3)24(11-17)36-4/h5-11,14,18-19H,12-13H2,1-4H3,(H,31,32)
InChIKeyIACBLLRINGPJGO-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.43
Rot. Bonds7

About 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole

2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole (PubChem CID 71547302) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole
PubChem CID71547302
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole
SMILESCOc1ccc(Cc2nc(C)nn2-c2cc(C3CC3c3nc4ccccc4[nH]3)nc(C)n2)cc1OC
InChIInChI=1S/C27H27N7O2/c1-15-28-22(18-13-19(18)27-31-20-7-5-6-8-21(20)32-27)14-26(29-15)34-25(30-16(2)33-34)12-17-9-10-23(35-3)24(11-17)36-4/h5-11,14,18-19H,12-13H2,1-4H3,(H,31,32)
InChIKeyIACBLLRINGPJGO-UHFFFAOYSA-N
XLogP4.43
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole?
The IUPAC name of 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole (CID 71547302) is 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole is COc1ccc(Cc2nc(C)nn2-c2cc(C3CC3c3nc4ccccc4[nH]3)nc(C)n2)cc1OC.
What is the InChIKey of 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole?
The InChIKey is IACBLLRINGPJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-15-28-22(18-13-19(18)27-31-20-7-5-6-8-21(20)32-27)14-26(29-15)34-25(30-16(2)33-34)12-17-9-10-23(35-3)24(11-17)36-4/h5-11,14,18-19H,12-13H2,1-4H3,(H,31,32).
What are the key properties of 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole?
2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole has a molecular weight of 481.56 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole is sourced from PubChem (CID 71547302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).