[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate

C22H19ClN6O2 — CID 41477143

IUPAC[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESCN(C)c1nc(N)nc(COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)n1
InChIInChI=1S/C22H19ClN6O2/c1-29(2)22-27-19(26-21(24)28-22)12-31-20(30)16-11-18(13-7-9-14(23)10-8-13)25-17-6-4-3-5-15(16)17/h3-11H,12H2,1-2H3,(H2,24,26,27,28)
InChIKeyOPXDNFJVXVWVIL-UHFFFAOYSA-N
MW434.89 g/mol
LogP3.75
Rot. Bonds5

About [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate (PubChem CID 41477143) has the molecular formula C22H19ClN6O2 and a molecular weight of 434.89 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
PubChem CID41477143
Molecular FormulaC22H19ClN6O2
Molecular Weight434.89 g/mol
Exact Mass434.13
IUPAC Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESCN(C)c1nc(N)nc(COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)n1
InChIInChI=1S/C22H19ClN6O2/c1-29(2)22-27-19(26-21(24)28-22)12-31-20(30)16-11-18(13-7-9-14(23)10-8-13)25-17-6-4-3-5-15(16)17/h3-11H,12H2,1-2H3,(H2,24,26,27,28)
InChIKeyOPXDNFJVXVWVIL-UHFFFAOYSA-N
XLogP3.75
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate with MolForge

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Related Compounds

(2-fluorophenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 7701146
(4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 4317216
ethyl 4-amino-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 2471245
(3,4-dichlorophenyl)methyl 2-(4-ethylphenyl)quinoline-4-carboxylate
CID 126188190
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 9081679
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 2114772
2-oxopropyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3948184
(2-chloro-6-fluorophenyl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2433435
2-(2,4-dichlorophenoxy)ethyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3321077
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 2115643
(2-fluorophenyl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 23940568
2-(4-chlorophenyl)-N-[(4-ethylphenyl)methyl]-N-methylquinoline-4-carboxamide
CID 7535435

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate (CID 41477143) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate is CN(C)c1nc(N)nc(COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)n1.
What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is OPXDNFJVXVWVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O2/c1-29(2)22-27-19(26-21(24)28-22)12-31-20(30)16-11-18(13-7-9-14(23)10-8-13)25-17-6-4-3-5-15(16)17/h3-11H,12H2,1-2H3,(H2,24,26,27,28).
What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate?
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 434.89 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 41477143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).