[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate

C16H16ClN5O2 — CID 24562668

IUPAC[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCc1nc(N)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H16ClN5O2/c1-2-3-4-5-14(23)24-10-13-20-15(18)22-16(21-13)19-12-8-6-11(17)7-9-12/h2-9H,10H2,1H3,(H3,18,19,20,21,22)/b3-2+,5-4+
InChIKeyGYQQMZMJIIPXNS-MQQKCMAXSA-N
MW345.79 g/mol
LogP3.03
Rot. Bonds6

About [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate

[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate (PubChem CID 24562668) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate
PubChem CID24562668
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCc1nc(N)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H16ClN5O2/c1-2-3-4-5-14(23)24-10-13-20-15(18)22-16(21-13)19-12-8-6-11(17)7-9-12/h2-9H,10H2,1H3,(H3,18,19,20,21,22)/b3-2+,5-4+
InChIKeyGYQQMZMJIIPXNS-MQQKCMAXSA-N
XLogP3.03
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate with MolForge

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Launch Full Analysis

Related Compounds

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl hexa-2,4-dienoate
CID 71954066
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22109841
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-but-2-enoate
CID 7663688
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate
CID 25356785
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 27239964
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 27213652
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7631067
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 28579583
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 27213748
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)acetate
CID 7593564
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24562672

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate (CID 24562668) is [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCc1nc(N)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is GYQQMZMJIIPXNS-MQQKCMAXSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-2-3-4-5-14(23)24-10-13-20-15(18)22-16(21-13)19-12-8-6-11(17)7-9-12/h2-9H,10H2,1H3,(H3,18,19,20,21,22)/b3-2+,5-4+.
What are the key properties of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate?
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 345.79 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 24562668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).