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

C20H19F2N7O — CID 71547548

IUPAC6-(difluoromethoxy)-2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole
SMILESCc1nc(C2CC2c2nc3ccc(OC(F)F)cc3[nH]2)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C20H19F2N7O/c1-9-24-16(8-18(25-9)29-11(3)23-10(2)28-29)13-7-14(13)19-26-15-5-4-12(30-20(21)22)6-17(15)27-19/h4-6,8,13-14,20H,7H2,1-3H3,(H,26,27)
InChIKeyZJPLQPBUNACUHH-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.73
Rot. Bonds5

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

6-(difluoromethoxy)-2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole (PubChem CID 71547548) has the molecular formula C20H19F2N7O and a molecular weight of 411.42 g/mol. Its IUPAC name is 6-(difluoromethoxy)-2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-(difluoromethoxy)-2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole
PubChem CID71547548
Molecular FormulaC20H19F2N7O
Molecular Weight411.42 g/mol
Exact Mass411.16
IUPAC Name6-(difluoromethoxy)-2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole
SMILESCc1nc(C2CC2c2nc3ccc(OC(F)F)cc3[nH]2)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C20H19F2N7O/c1-9-24-16(8-18(25-9)29-11(3)23-10(2)28-29)13-7-14(13)19-26-15-5-4-12(30-20(21)22)6-17(15)27-19/h4-6,8,13-14,20H,7H2,1-3H3,(H,26,27)
InChIKeyZJPLQPBUNACUHH-UHFFFAOYSA-N
XLogP3.73
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole?
The IUPAC name of 6-(difluoromethoxy)-2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole (CID 71547548) is 6-(difluoromethoxy)-2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole.
What is the SMILES notation for 6-(difluoromethoxy)-2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole?
The canonical SMILES for 6-(difluoromethoxy)-2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole is Cc1nc(C2CC2c2nc3ccc(OC(F)F)cc3[nH]2)cc(-n2nc(C)nc2C)n1.
What is the InChIKey of 6-(difluoromethoxy)-2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole?
The InChIKey is ZJPLQPBUNACUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O/c1-9-24-16(8-18(25-9)29-11(3)23-10(2)28-29)13-7-14(13)19-26-15-5-4-12(30-20(21)22)6-17(15)27-19/h4-6,8,13-14,20H,7H2,1-3H3,(H,26,27).
What are the key properties of 6-(difluoromethoxy)-2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole?
6-(difluoromethoxy)-2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole has a molecular weight of 411.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole is sourced from PubChem (CID 71547548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).