1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide

C22H21FN6O3 — CID 118141117

IUPAC1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
SMILESCCOc1cnc(-n2c(OC)nc3c(C(N)=O)cccc32)nc1NCc1cccc(F)c1
InChIInChI=1S/C22H21FN6O3/c1-3-32-17-12-26-21(28-20(17)25-11-13-6-4-7-14(23)10-13)29-16-9-5-8-15(19(24)30)18(16)27-22(29)31-2/h4-10,12H,3,11H2,1-2H3,(H2,24,30)(H,25,26,28)
InChIKeyAYKZQMCUKNXDGX-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.07
Rot. Bonds8

About 1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide

1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide (PubChem CID 118141117) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
PubChem CID118141117
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
SMILESCCOc1cnc(-n2c(OC)nc3c(C(N)=O)cccc32)nc1NCc1cccc(F)c1
InChIInChI=1S/C22H21FN6O3/c1-3-32-17-12-26-21(28-20(17)25-11-13-6-4-7-14(23)10-13)29-16-9-5-8-15(19(24)30)18(16)27-22(29)31-2/h4-10,12H,3,11H2,1-2H3,(H2,24,30)(H,25,26,28)
InChIKeyAYKZQMCUKNXDGX-UHFFFAOYSA-N
XLogP3.07
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141118
1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141224
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-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118239917
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205890
[1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid
CID 140755607
1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141083
1-[4-(benzylamino)-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141204
[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-(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

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The IUPAC name of 1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide (CID 118141117) is 1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide.
What is the SMILES notation for 1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The canonical SMILES for 1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide is CCOc1cnc(-n2c(OC)nc3c(C(N)=O)cccc32)nc1NCc1cccc(F)c1.
What is the InChIKey of 1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The InChIKey is AYKZQMCUKNXDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-3-32-17-12-26-21(28-20(17)25-11-13-6-4-7-14(23)10-13)29-16-9-5-8-15(19(24)30)18(16)27-22(29)31-2/h4-10,12H,3,11H2,1-2H3,(H2,24,30)(H,25,26,28).
What are the key properties of 1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide is sourced from PubChem (CID 118141117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).