[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate

C20H18N6O4 — CID 55374894

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc3c(c2)OCC(=O)N3)n1
InChIInChI=1S/C20H18N6O4/c1-11-4-2-3-5-13(11)23-20-25-16(24-19(21)26-20)9-30-18(28)12-6-7-14-15(8-12)29-10-17(27)22-14/h2-8H,9-10H2,1H3,(H,22,27)(H3,21,23,24,25,26)
InChIKeyVGUTZRHHUVQEFD-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.19
Rot. Bonds5

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate (PubChem CID 55374894) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
PubChem CID55374894
Molecular FormulaC20H18N6O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc3c(c2)OCC(=O)N3)n1
InChIInChI=1S/C20H18N6O4/c1-11-4-2-3-5-13(11)23-20-25-16(24-19(21)26-20)9-30-18(28)12-6-7-14-15(8-12)29-10-17(27)22-14/h2-8H,9-10H2,1H3,(H,22,27)(H3,21,23,24,25,26)
InChIKeyVGUTZRHHUVQEFD-UHFFFAOYSA-N
XLogP2.19
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate with MolForge

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Related Compounds

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate
CID 2523878
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2605317
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2448637
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 55498131
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 46574761
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681534
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 46641437
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-aminopyrazine-2-carboxylate
CID 7274834
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7593799
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate
CID 18226008
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate
CID 2501059
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 46641840

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate (CID 55374894) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc3c(c2)OCC(=O)N3)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The InChIKey is VGUTZRHHUVQEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4/c1-11-4-2-3-5-13(11)23-20-25-16(24-19(21)26-20)9-30-18(28)12-6-7-14-15(8-12)29-10-17(27)22-14/h2-8H,9-10H2,1H3,(H,22,27)(H3,21,23,24,25,26).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate has a molecular weight of 406.40 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 55374894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).