N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide

C19H22F2N6O — CID 155127247

IUPACN-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide
SMILESCc1cc(C(=O)NCC(F)F)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
InChIInChI=1S/C19H22F2N6O/c1-11-5-13(19(28)22-7-16(20)21)17-15(6-11)27(10-25-17)8-14-12(2)18(26(3)4)24-9-23-14/h5-6,9-10,16H,7-8H2,1-4H3,(H,22,28)
InChIKeyQYURHSZVIBUWGH-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.55
Rot. Bonds6

About N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide

N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide (PubChem CID 155127247) has the molecular formula C19H22F2N6O and a molecular weight of 388.42 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide
PubChem CID155127247
Molecular FormulaC19H22F2N6O
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC NameN-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide
SMILESCc1cc(C(=O)NCC(F)F)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
InChIInChI=1S/C19H22F2N6O/c1-11-5-13(19(28)22-7-16(20)21)17-15(6-11)27(10-25-17)8-14-12(2)18(26(3)4)24-9-23-14/h5-6,9-10,16H,7-8H2,1-4H3,(H,22,28)
InChIKeyQYURHSZVIBUWGH-UHFFFAOYSA-N
XLogP2.55
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide (CID 155127247) is N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide is Cc1cc(C(=O)NCC(F)F)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1.
What is the InChIKey of N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide?
The InChIKey is QYURHSZVIBUWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O/c1-11-5-13(19(28)22-7-16(20)21)17-15(6-11)27(10-25-17)8-14-12(2)18(26(3)4)24-9-23-14/h5-6,9-10,16H,7-8H2,1-4H3,(H,22,28).
What are the key properties of N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide?
N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide has a molecular weight of 388.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide is sourced from PubChem (CID 155127247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).