[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate

C21H17N5O4 — CID 7614759

IUPAC[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)c3cc(=O)c4ccccc4o3)n2)cc1
InChIInChI=1S/C21H17N5O4/c1-12-6-8-13(9-7-12)23-21-25-18(24-20(22)26-21)11-29-19(28)17-10-15(27)14-4-2-3-5-16(14)30-17/h2-10H,11H2,1H3,(H3,22,23,24,25,26)
InChIKeyHGUMZMQKFMMHKA-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.97
Rot. Bonds5

About [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate (PubChem CID 7614759) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate
PubChem CID7614759
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)c3cc(=O)c4ccccc4o3)n2)cc1
InChIInChI=1S/C21H17N5O4/c1-12-6-8-13(9-7-12)23-21-25-18(24-20(22)26-21)11-29-19(28)17-10-15(27)14-4-2-3-5-16(14)30-17/h2-10H,11H2,1H3,(H3,22,23,24,25,26)
InChIKeyHGUMZMQKFMMHKA-UHFFFAOYSA-N
XLogP2.97
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate
CID 40763101
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
[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 4-chloro-2-hydroxybenzoate
CID 7631431
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 27012987
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate
CID 7614619
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl naphthalene-1-carboxylate
CID 7593681
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 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7602927
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate
CID 27028087
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,4-dimethylquinoline-3-carboxylate
CID 46642179

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate?
The IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate (CID 7614759) is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate.
What is the SMILES notation for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate?
The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate is Cc1ccc(Nc2nc(N)nc(COC(=O)c3cc(=O)c4ccccc4o3)n2)cc1.
What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate?
The InChIKey is HGUMZMQKFMMHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-12-6-8-13(9-7-12)23-21-25-18(24-20(22)26-21)11-29-19(28)17-10-15(27)14-4-2-3-5-16(14)30-17/h2-10H,11H2,1H3,(H3,22,23,24,25,26).
What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate?
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate is sourced from PubChem (CID 7614759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).