ethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate

C23H26N6O2 — CID 99788915

IUPACethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate
SMILESCCOC(=O)[C@H]1CCN(Cc2nc(N)nc(Nc3ccc(C)cc3)n2)c2ccccc21
InChIInChI=1S/C23H26N6O2/c1-3-31-21(30)18-12-13-29(19-7-5-4-6-17(18)19)14-20-26-22(24)28-23(27-20)25-16-10-8-15(2)9-11-16/h4-11,18H,3,12-14H2,1-2H3,(H3,24,25,26,27,28)/t18-/m0/s1
InChIKeyFDWCDVFAMFQGRW-SFHVURJKSA-N
MW418.50 g/mol
LogP3.56
Rot. Bonds6

About ethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate

ethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate (PubChem CID 99788915) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate
PubChem CID99788915
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Nameethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate
SMILESCCOC(=O)[C@H]1CCN(Cc2nc(N)nc(Nc3ccc(C)cc3)n2)c2ccccc21
InChIInChI=1S/C23H26N6O2/c1-3-31-21(30)18-12-13-29(19-7-5-4-6-17(18)19)14-20-26-22(24)28-23(27-20)25-16-10-8-15(2)9-11-16/h4-11,18H,3,12-14H2,1-2H3,(H3,24,25,26,27,28)/t18-/m0/s1
InChIKeyFDWCDVFAMFQGRW-SFHVURJKSA-N
XLogP3.56
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 665945
ethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate
CID 17079165
ethyl (4S)-1-[2-oxo-2-(4-sulfamoylanilino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxylate
CID 99788913
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate
CID 7631330
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8970939
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide
CID 156597893
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzamide
CID 7614398
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7593891
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxyacetate
CID 7631048
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate
CID 22108401
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-dimethoxybenzoate
CID 8025677

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate?
The IUPAC name of ethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate (CID 99788915) is ethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate.
What is the SMILES notation for ethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate?
The canonical SMILES for ethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate is CCOC(=O)[C@H]1CCN(Cc2nc(N)nc(Nc3ccc(C)cc3)n2)c2ccccc21.
What is the InChIKey of ethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate?
The InChIKey is FDWCDVFAMFQGRW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-3-31-21(30)18-12-13-29(19-7-5-4-6-17(18)19)14-20-26-22(24)28-23(27-20)25-16-10-8-15(2)9-11-16/h4-11,18H,3,12-14H2,1-2H3,(H3,24,25,26,27,28)/t18-/m0/s1.
What are the key properties of ethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate?
ethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate is sourced from PubChem (CID 99788915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).