3-(2,6-diaminopyrimidin-4-yl)-N-(2-imidazol-1-yl-1-phenylethyl)benzamide

C22H21N7O — CID 169416226

IUPAC3-(2,6-diaminopyrimidin-4-yl)-N-(2-imidazol-1-yl-1-phenylethyl)benzamide
SMILESNc1cc(-c2cccc(C(=O)NC(Cn3ccnc3)c3ccccc3)c2)nc(N)n1
InChIInChI=1S/C22H21N7O/c23-20-12-18(27-22(24)28-20)16-7-4-8-17(11-16)21(30)26-19(13-29-10-9-25-14-29)15-5-2-1-3-6-15/h1-12,14,19H,13H2,(H,26,30)(H4,23,24,27,28)
InChIKeyNMHSDRBLIINRBK-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.68
Rot. Bonds6

About 3-(2,6-diaminopyrimidin-4-yl)-N-(2-imidazol-1-yl-1-phenylethyl)benzamide

3-(2,6-diaminopyrimidin-4-yl)-N-(2-imidazol-1-yl-1-phenylethyl)benzamide (PubChem CID 169416226) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 3-(2,6-diaminopyrimidin-4-yl)-N-(2-imidazol-1-yl-1-phenylethyl)benzamide.

Molecular Properties

Compound Name3-(2,6-diaminopyrimidin-4-yl)-N-(2-imidazol-1-yl-1-phenylethyl)benzamide
PubChem CID169416226
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name3-(2,6-diaminopyrimidin-4-yl)-N-(2-imidazol-1-yl-1-phenylethyl)benzamide
SMILESNc1cc(-c2cccc(C(=O)NC(Cn3ccnc3)c3ccccc3)c2)nc(N)n1
InChIInChI=1S/C22H21N7O/c23-20-12-18(27-22(24)28-20)16-7-4-8-17(11-16)21(30)26-19(13-29-10-9-25-14-29)15-5-2-1-3-6-15/h1-12,14,19H,13H2,(H,26,30)(H4,23,24,27,28)
InChIKeyNMHSDRBLIINRBK-UHFFFAOYSA-N
XLogP2.68
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-imidazol-1-yl-1-phenylethyl)-2,3-dimethylquinoxaline-6-carboxamide
CID 72859785
N-(2-imidazol-1-yl-1-phenylethyl)-2H-benzotriazole-5-carboxamide
CID 77089106
ethane;N-(2-imidazol-1-yl-1-phenylethyl)-4-phenylbenzamide
CID 161441611
N-(2-imidazol-1-yl-1-phenylethyl)-4-pyridin-4-ylbenzamide
CID 68512339
N-[(1R)-2-imidazol-1-yl-1-phenylethyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
CID 99930822
N-(2-imidazol-1-yl-1-phenylethyl)-3-methyl-4-(trifluoromethylsulfonylamino)benzamide
CID 166391991
N-(2-imidazol-1-yl-1-phenylethyl)indolizine-3-carboxamide
CID 162635076
methyl (2S)-3-imidazol-1-yl-2-[(4-phenylbenzoyl)amino]propanoate
CID 134136445
N-[(1R)-2-imidazol-1-yl-1-phenylethyl]-3-methylfuran-2-carboxamide
CID 95197180
N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
CID 99946597
1-(4-aminocyclohexyl)-N-[(1S)-2-imidazol-1-yl-1-phenylethyl]triazole-4-carboxamide
CID 98256590
3-hydroxy-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 54958933

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diaminopyrimidin-4-yl)-N-(2-imidazol-1-yl-1-phenylethyl)benzamide?
The IUPAC name of 3-(2,6-diaminopyrimidin-4-yl)-N-(2-imidazol-1-yl-1-phenylethyl)benzamide (CID 169416226) is 3-(2,6-diaminopyrimidin-4-yl)-N-(2-imidazol-1-yl-1-phenylethyl)benzamide.
What is the SMILES notation for 3-(2,6-diaminopyrimidin-4-yl)-N-(2-imidazol-1-yl-1-phenylethyl)benzamide?
The canonical SMILES for 3-(2,6-diaminopyrimidin-4-yl)-N-(2-imidazol-1-yl-1-phenylethyl)benzamide is Nc1cc(-c2cccc(C(=O)NC(Cn3ccnc3)c3ccccc3)c2)nc(N)n1.
What is the InChIKey of 3-(2,6-diaminopyrimidin-4-yl)-N-(2-imidazol-1-yl-1-phenylethyl)benzamide?
The InChIKey is NMHSDRBLIINRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c23-20-12-18(27-22(24)28-20)16-7-4-8-17(11-16)21(30)26-19(13-29-10-9-25-14-29)15-5-2-1-3-6-15/h1-12,14,19H,13H2,(H,26,30)(H4,23,24,27,28).
What are the key properties of 3-(2,6-diaminopyrimidin-4-yl)-N-(2-imidazol-1-yl-1-phenylethyl)benzamide?
3-(2,6-diaminopyrimidin-4-yl)-N-(2-imidazol-1-yl-1-phenylethyl)benzamide has a molecular weight of 399.46 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diaminopyrimidin-4-yl)-N-(2-imidazol-1-yl-1-phenylethyl)benzamide is sourced from PubChem (CID 169416226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).