(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H22N6O3 — CID 7593891

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@H](C(=O)OCc3nc(N)nc(Nc4ccccc4)n3)CC2=O)cc1
InChIInChI=1S/C22H22N6O3/c1-14-7-9-17(10-8-14)28-12-15(11-19(28)29)20(30)31-13-18-25-21(23)27-22(26-18)24-16-5-3-2-4-6-16/h2-10,15H,11-13H2,1H3,(H3,23,24,25,26,27)/t15-/m1/s1
InChIKeyXSDLYUQHSCVTBY-OAHLLOKOSA-N
MW418.46 g/mol
LogP2.60
Rot. Bonds6

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7593891) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7593891
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@H](C(=O)OCc3nc(N)nc(Nc4ccccc4)n3)CC2=O)cc1
InChIInChI=1S/C22H22N6O3/c1-14-7-9-17(10-8-14)28-12-15(11-19(28)29)20(30)31-13-18-25-21(23)27-22(26-18)24-16-5-3-2-4-6-16/h2-10,15H,11-13H2,1H3,(H3,23,24,25,26,27)/t15-/m1/s1
InChIKeyXSDLYUQHSCVTBY-OAHLLOKOSA-N
XLogP2.60
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 22108765
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42921230
(2-chlorophenyl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952072
(2-phenyl-1,3-thiazol-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 35972292
[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42903849
(3-chlorophenyl)methyl (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952069
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46658615
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate
CID 7631330
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871381
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524368

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7593891) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2C[C@H](C(=O)OCc3nc(N)nc(Nc4ccccc4)n3)CC2=O)cc1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XSDLYUQHSCVTBY-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-14-7-9-17(10-8-14)28-12-15(11-19(28)29)20(30)31-13-18-25-21(23)27-22(26-18)24-16-5-3-2-4-6-16/h2-10,15H,11-13H2,1H3,(H3,23,24,25,26,27)/t15-/m1/s1.
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 418.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7593891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).