N-[3-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenyl]-4-methylbenzamide

C23H20N6O — CID 136806322

IUPACN-[3-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc([C@@H]3N=C(N)Nc4nc5ccccc5n43)c2)cc1
InChIInChI=1S/C23H20N6O/c1-14-9-11-15(12-10-14)21(30)25-17-6-4-5-16(13-17)20-27-22(24)28-23-26-18-7-2-3-8-19(18)29(20)23/h2-13,20H,1H3,(H,25,30)(H3,24,26,27,28)/t20-/m1/s1
InChIKeyDPYQEUXTHYXTPL-HXUWFJFHSA-N
MW396.45 g/mol
LogP3.88
Rot. Bonds3

About N-[3-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenyl]-4-methylbenzamide

N-[3-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenyl]-4-methylbenzamide (PubChem CID 136806322) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[3-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenyl]-4-methylbenzamide
PubChem CID136806322
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC NameN-[3-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc([C@@H]3N=C(N)Nc4nc5ccccc5n43)c2)cc1
InChIInChI=1S/C23H20N6O/c1-14-9-11-15(12-10-14)21(30)25-17-6-4-5-16(13-17)20-27-22(24)28-23-26-18-7-2-3-8-19(18)29(20)23/h2-13,20H,1H3,(H,25,30)(H3,24,26,27,28)/t20-/m1/s1
InChIKeyDPYQEUXTHYXTPL-HXUWFJFHSA-N
XLogP3.88
TPSA97.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-(3-methylphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136744858
7-methyl-4-phenyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135399887
4-naphthalen-2-yl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135843390
5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxyphenol
CID 135645514
(4R)-N-(3-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707270
(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460
(4S)-4-pyridin-3-yl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 704602
4-(4-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3865888
(4R)-4-(4-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 901239
(4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136732415
(4S)-4-(3-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7342944
2-[4-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-2-methoxyphenoxy]acetic acid
CID 1492457

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenyl]-4-methylbenzamide (CID 136806322) is N-[3-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc([C@@H]3N=C(N)Nc4nc5ccccc5n43)c2)cc1.
What is the InChIKey of N-[3-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenyl]-4-methylbenzamide?
The InChIKey is DPYQEUXTHYXTPL-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20N6O/c1-14-9-11-15(12-10-14)21(30)25-17-6-4-5-16(13-17)20-27-22(24)28-23-26-18-7-2-3-8-19(18)29(20)23/h2-13,20H,1H3,(H,25,30)(H3,24,26,27,28)/t20-/m1/s1.
What are the key properties of N-[3-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenyl]-4-methylbenzamide?
N-[3-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenyl]-4-methylbenzamide has a molecular weight of 396.45 g/mol, XLogP of 3.88, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 136806322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).