(2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide

C29H33N7O2 — CID 41284516

IUPAC(2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)Nc2nc(Nc3cc(C)cc(C)c3)nc(Nc3cc(C)cc(C)c3)n2)cc1
InChIInChI=1S/C29H33N7O2/c1-17-11-18(2)14-23(13-17)32-28-34-27(35-29(36-28)33-24-15-19(3)12-20(4)16-24)30-21(5)26(37)31-22-7-9-25(38-6)10-8-22/h7-16,21H,1-6H3,(H,31,37)(H3,30,32,33,34,35,36)/t21-/m1/s1
InChIKeyVBWDFKLXSDOXKQ-OAQYLSRUSA-N
MW511.63 g/mol
LogP6.04
Rot. Bonds9

About (2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide

(2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide (PubChem CID 41284516) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is (2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide
PubChem CID41284516
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC Name(2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)Nc2nc(Nc3cc(C)cc(C)c3)nc(Nc3cc(C)cc(C)c3)n2)cc1
InChIInChI=1S/C29H33N7O2/c1-17-11-18(2)14-23(13-17)32-28-34-27(35-29(36-28)33-24-15-19(3)12-20(4)16-24)30-21(5)26(37)31-22-7-9-25(38-6)10-8-22/h7-16,21H,1-6H3,(H,31,37)(H3,30,32,33,34,35,36)/t21-/m1/s1
InChIKeyVBWDFKLXSDOXKQ-OAQYLSRUSA-N
XLogP6.04
TPSA113.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-N-(3-methoxyphenyl)propanamide
CID 41263728
2-(4-methoxyanilino)-N-(3-methylphenyl)propanamide
CID 46757337
(2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide
CID 41284480
(2R)-N-(4-methoxyphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25349306
N-(3,4-dimethoxyphenyl)-2-(3,5-dimethylanilino)propanamide
CID 51242692
(2R)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methylphenyl)propanamide
CID 41284487
N-[4-(difluoromethoxy)phenyl]-2-(4-methoxyanilino)propanamide
CID 17464128
N-(3-bromophenyl)-2-(4-methoxyanilino)propanamide
CID 51242436
(2S)-N-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40534613
(2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-methoxyphenyl)propanamide
CID 35960377
(2R)-2-[[4,6-bis(4-ethylanilino)-1,3,5-triazin-2-yl]amino]-N-(2-methoxyphenyl)propanamide
CID 41339652
(2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid
CID 1049963

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of (2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide (CID 41284516) is (2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)[C@@H](C)Nc2nc(Nc3cc(C)cc(C)c3)nc(Nc3cc(C)cc(C)c3)n2)cc1.
What is the InChIKey of (2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide?
The InChIKey is VBWDFKLXSDOXKQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-17-11-18(2)14-23(13-17)32-28-34-27(35-29(36-28)33-24-15-19(3)12-20(4)16-24)30-21(5)26(37)31-22-7-9-25(38-6)10-8-22/h7-16,21H,1-6H3,(H,31,37)(H3,30,32,33,34,35,36)/t21-/m1/s1.
What are the key properties of (2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide?
(2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide has a molecular weight of 511.63 g/mol, XLogP of 6.04, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 41284516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).