3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide

C25H28N6O2 — CID 91821556

IUPAC3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide
SMILESCOCCn1c(C(C)NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)nc2ccccc21
InChIInChI=1S/C25H28N6O2/c1-16-14-17(2)27-25(26-16)29-20-9-7-8-19(15-20)24(32)28-18(3)23-30-21-10-5-6-11-22(21)31(23)12-13-33-4/h5-11,14-15,18H,12-13H2,1-4H3,(H,28,32)(H,26,27,29)
InChIKeyAPJOARBOLNUMKV-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.32
Rot. Bonds8

About 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide

3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide (PubChem CID 91821556) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide
PubChem CID91821556
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide
SMILESCOCCn1c(C(C)NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)nc2ccccc21
InChIInChI=1S/C25H28N6O2/c1-16-14-17(2)27-25(26-16)29-20-9-7-8-19(15-20)24(32)28-18(3)23-30-21-10-5-6-11-22(21)31(23)12-13-33-4/h5-11,14-15,18H,12-13H2,1-4H3,(H,28,32)(H,26,27,29)
InChIKeyAPJOARBOLNUMKV-UHFFFAOYSA-N
XLogP4.32
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide
CID 17010214
3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide
CID 16967105
N-[1-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
CID 17010137
N-[1-(1-heptylbenzimidazol-2-yl)ethyl]-3-methoxybenzamide
CID 17010098
N-[1-(1-decylbenzimidazol-2-yl)ethyl]-3-methoxybenzamide
CID 17010101
N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzamide
CID 134459830
N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
CID 17010157
methyl 2-[2-[1-[(3-methylbenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 16967151
N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 124789083
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 97265928
methyl 2-[2-[1-[(3-bromobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 17010396
N-[(1R)-1-(1-ethylbenzimidazol-2-yl)ethyl]-3-(methoxymethyl)benzamide
CID 95233946

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide?
The IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide (CID 91821556) is 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide?
The canonical SMILES for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide is COCCn1c(C(C)NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)nc2ccccc21.
What is the InChIKey of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide?
The InChIKey is APJOARBOLNUMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-16-14-17(2)27-25(26-16)29-20-9-7-8-19(15-20)24(32)28-18(3)23-30-21-10-5-6-11-22(21)31(23)12-13-33-4/h5-11,14-15,18H,12-13H2,1-4H3,(H,28,32)(H,26,27,29).
What are the key properties of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide?
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 444.54 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 91821556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).