4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate

C19H16ClN5O4 — CID 22109841

IUPAC4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H16ClN5O4/c1-28-16(26)11-2-4-12(5-3-11)17(27)29-10-15-23-18(21)25-19(24-15)22-14-8-6-13(20)7-9-14/h2-9H,10H2,1H3,(H3,21,22,23,24,25)
InChIKeyKQQPHDUHAQZUIQ-UHFFFAOYSA-N
MW413.82 g/mol
LogP2.99
Rot. Bonds6

About 4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 22109841) has the molecular formula C19H16ClN5O4 and a molecular weight of 413.82 g/mol. Its IUPAC name is 4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID22109841
Molecular FormulaC19H16ClN5O4
Molecular Weight413.82 g/mol
Exact Mass413.09
IUPAC Name4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H16ClN5O4/c1-28-16(26)11-2-4-12(5-3-11)17(27)29-10-15-23-18(21)25-19(24-15)22-14-8-6-13(20)7-9-14/h2-9H,10H2,1H3,(H3,21,22,23,24,25)
InChIKeyKQQPHDUHAQZUIQ-UHFFFAOYSA-N
XLogP2.99
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate with MolForge

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Related Compounds

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-iodobenzoate
CID 28559006
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate
CID 27277785
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate
CID 24562668
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate
CID 7631431
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
CID 39604945
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24650238
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-dimethoxybenzoate
CID 8025677
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate
CID 25356785
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7778835
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxyacetate
CID 7631048
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 24562698

Frequently Asked Questions

What is the IUPAC name of 4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 22109841) is 4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is KQQPHDUHAQZUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O4/c1-28-16(26)11-2-4-12(5-3-11)17(27)29-10-15-23-18(21)25-19(24-15)22-14-8-6-13(20)7-9-14/h2-9H,10H2,1H3,(H3,21,22,23,24,25).
What are the key properties of 4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 413.82 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 22109841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).