N-methyl-3-[[4-[[(2R)-4-phenylbutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide

C21H24N6O — CID 121312735

IUPACN-methyl-3-[[4-[[(2R)-4-phenylbutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N[C@H](C)CCc3ccccc3)n2)c1
InChIInChI=1S/C21H24N6O/c1-15(11-12-16-7-4-3-5-8-16)25-20-23-14-24-21(27-20)26-18-10-6-9-17(13-18)19(28)22-2/h3-10,13-15H,11-12H2,1-2H3,(H,22,28)(H2,23,24,25,26,27)/t15-/m1/s1
InChIKeyUEDLMLQFOLKQKR-OAHLLOKOSA-N
MW376.46 g/mol
LogP3.41
Rot. Bonds8

About N-methyl-3-[[4-[[(2R)-4-phenylbutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide

N-methyl-3-[[4-[[(2R)-4-phenylbutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 121312735) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is N-methyl-3-[[4-[[(2R)-4-phenylbutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[4-[[(2R)-4-phenylbutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID121312735
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC NameN-methyl-3-[[4-[[(2R)-4-phenylbutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N[C@H](C)CCc3ccccc3)n2)c1
InChIInChI=1S/C21H24N6O/c1-15(11-12-16-7-4-3-5-8-16)25-20-23-14-24-21(27-20)26-18-10-6-9-17(13-18)19(28)22-2/h3-10,13-15H,11-12H2,1-2H3,(H,22,28)(H2,23,24,25,26,27)/t15-/m1/s1
InChIKeyUEDLMLQFOLKQKR-OAHLLOKOSA-N
XLogP3.41
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(cyclohexylamino)-1,3,5-triazin-2-ylamino)-N-methoxy-4-methylbenzamide
CID 23729163
3-(4-(3,3-Dimethylbutan-2-ylamino)-6-(3-methylbenzylamino)-1,3,5-triazin-2-ylamino)-N-methoxy-4-methylbenzamide
CID 42640798
3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3,3-dimethylbutan-2-ylamino)-1,3,5-triazin-2-ylamino)-N-methoxy-4-methylbenzamide
CID 42640797
4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
CID 20785858
4-methyl-3-(4-(methyl(2-phenylpropyl)amino)-6-((S)-pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821851
(S)-N-ethyl-4-methyl-3-(4-(methyl(neopentyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821916
(S)-N-benzyl-4-methyl-3-(4-(methyl(neopentyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821917
(S)-N-isopropyl-4-methyl-3-(4-(methyl(neopentyl)-amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)-benzamide
CID 24821979
(S)-3-(4-(isobutylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)-4-methylbenzamide
CID 44421260
(S)-3-(4-(isobutyl(methyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)-4-methylbenzamide
CID 44421262
(S)-3-(4-(cyclohexyl(methyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)-4-methylbenzamide
CID 44421263
(S)-3-(4-(4-fluorophenethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)-4-methylbenzamide
CID 44421276

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[4-[[(2R)-4-phenylbutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-3-[[4-[[(2R)-4-phenylbutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide (CID 121312735) is N-methyl-3-[[4-[[(2R)-4-phenylbutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-3-[[4-[[(2R)-4-phenylbutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[4-[[(2R)-4-phenylbutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide is CNC(=O)c1cccc(Nc2ncnc(N[C@H](C)CCc3ccccc3)n2)c1.
What is the InChIKey of N-methyl-3-[[4-[[(2R)-4-phenylbutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is UEDLMLQFOLKQKR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N6O/c1-15(11-12-16-7-4-3-5-8-16)25-20-23-14-24-21(27-20)26-18-10-6-9-17(13-18)19(28)22-2/h3-10,13-15H,11-12H2,1-2H3,(H,22,28)(H2,23,24,25,26,27)/t15-/m1/s1.
What are the key properties of N-methyl-3-[[4-[[(2R)-4-phenylbutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?
N-methyl-3-[[4-[[(2R)-4-phenylbutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 376.46 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[4-[[(2R)-4-phenylbutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 121312735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).