1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide

C22H23N7O2 — CID 118141224

IUPAC1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1ncc(N(C)C)c(NCc2ccccc2)n1
InChIInChI=1S/C22H23N7O2/c1-28(2)17-13-25-21(27-20(17)24-12-14-8-5-4-6-9-14)29-16-11-7-10-15(19(23)30)18(16)26-22(29)31-3/h4-11,13H,12H2,1-3H3,(H2,23,30)(H,24,25,27)
InChIKeyQYGGYPJELKDALU-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.60
Rot. Bonds7

About 1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide

1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide (PubChem CID 118141224) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
PubChem CID118141224
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1ncc(N(C)C)c(NCc2ccccc2)n1
InChIInChI=1S/C22H23N7O2/c1-28(2)17-13-25-21(27-20(17)24-12-14-8-5-4-6-9-14)29-16-11-7-10-15(19(23)30)18(16)26-22(29)31-3/h4-11,13H,12H2,1-3H3,(H2,23,30)(H,24,25,27)
InChIKeyQYGGYPJELKDALU-UHFFFAOYSA-N
XLogP2.60
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141117
1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141118
1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 122685445
1-[4-(benzylamino)-6,7,8,9-tetrahydro-[1,2,4]triazino[6,1-b][1,3]oxazepin-10-ium-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 175062219
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205890
[3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206221
1-[4-(benzylamino)-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141204
1-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141287
1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 122685265
1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118240600
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205902
1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118239917

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide (CID 118141224) is 1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide is COc1nc2c(C(N)=O)cccc2n1-c1ncc(N(C)C)c(NCc2ccccc2)n1.
What is the InChIKey of 1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The InChIKey is QYGGYPJELKDALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-28(2)17-13-25-21(27-20(17)24-12-14-8-5-4-6-9-14)29-16-11-7-10-15(19(23)30)18(16)26-22(29)31-3/h4-11,13H,12H2,1-3H3,(H2,23,30)(H,24,25,27).
What are the key properties of 1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide is sourced from PubChem (CID 118141224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).