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

C19H22F2N6O2 — CID 155126873

IUPACN-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide
SMILESCOc1cc(C(=O)NCC(F)F)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
InChIInChI=1S/C19H22F2N6O2/c1-11-14(23-9-24-18(11)26(2)3)8-27-10-25-17-13(19(28)22-7-16(20)21)5-12(29-4)6-15(17)27/h5-6,9-10,16H,7-8H2,1-4H3,(H,22,28)
InChIKeyCQRFRGFDQOETGM-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.25
Rot. Bonds7

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

N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide (PubChem CID 155126873) has the molecular formula C19H22F2N6O2 and a molecular weight of 404.42 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide
PubChem CID155126873
Molecular FormulaC19H22F2N6O2
Molecular Weight404.42 g/mol
Exact Mass404.18
IUPAC NameN-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide
SMILESCOc1cc(C(=O)NCC(F)F)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
InChIInChI=1S/C19H22F2N6O2/c1-11-14(23-9-24-18(11)26(2)3)8-27-10-25-17-13(19(28)22-7-16(20)21)5-12(29-4)6-15(17)27/h5-6,9-10,16H,7-8H2,1-4H3,(H,22,28)
InChIKeyCQRFRGFDQOETGM-UHFFFAOYSA-N
XLogP2.25
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-methoxybenzimidazole-4-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide (CID 155126873) is N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide is COc1cc(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-methoxybenzimidazole-4-carboxamide?
The InChIKey is CQRFRGFDQOETGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O2/c1-11-14(23-9-24-18(11)26(2)3)8-27-10-25-17-13(19(28)22-7-16(20)21)5-12(29-4)6-15(17)27/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-methoxybenzimidazole-4-carboxamide?
N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide has a molecular weight of 404.42 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxybenzimidazole-4-carboxamide is sourced from PubChem (CID 155126873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).