1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide

C23H24FN7O2 — CID 118141118

IUPAC1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc(C)c(N(C)C)c(NCc2cccc(F)c2)n1
InChIInChI=1S/C23H24FN7O2/c1-13-19(30(2)3)21(26-12-14-7-5-8-15(24)11-14)29-22(27-13)31-17-10-6-9-16(20(25)32)18(17)28-23(31)33-4/h5-11H,12H2,1-4H3,(H2,25,32)(H,26,27,29)
InChIKeyCYGXKEFUQUKXOB-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.05
Rot. Bonds7

About 1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide

1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide (PubChem CID 118141118) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
PubChem CID118141118
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc(C)c(N(C)C)c(NCc2cccc(F)c2)n1
InChIInChI=1S/C23H24FN7O2/c1-13-19(30(2)3)21(26-12-14-7-5-8-15(24)11-14)29-22(27-13)31-17-10-6-9-16(20(25)32)18(17)28-23(31)33-4/h5-11H,12H2,1-4H3,(H2,25,32)(H,26,27,29)
InChIKeyCYGXKEFUQUKXOB-UHFFFAOYSA-N
XLogP3.05
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205890
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
1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141117
1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118239917
1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141224
[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-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid
CID 140755607
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
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)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide
CID 122685176
[3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755723

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The IUPAC name of 1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide (CID 118141118) is 1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide.
What is the SMILES notation for 1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The canonical SMILES for 1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide is COc1nc2c(C(N)=O)cccc2n1-c1nc(C)c(N(C)C)c(NCc2cccc(F)c2)n1.
What is the InChIKey of 1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The InChIKey is CYGXKEFUQUKXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-13-19(30(2)3)21(26-12-14-7-5-8-15(24)11-14)29-22(27-13)31-17-10-6-9-16(20(25)32)18(17)28-23(31)33-4/h5-11H,12H2,1-4H3,(H2,25,32)(H,26,27,29).
What are the key properties of 1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide is sourced from PubChem (CID 118141118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).