(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

C21H20N6O4 — CID 28594490

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESNc1nc(COC(=O)CCCn2c(=O)oc3ccccc32)nc(Nc2ccccc2)n1
InChIInChI=1S/C21H20N6O4/c22-19-24-17(25-20(26-19)23-14-7-2-1-3-8-14)13-30-18(28)11-6-12-27-15-9-4-5-10-16(15)31-21(27)29/h1-5,7-10H,6,11-13H2,(H3,22,23,24,25,26)
InChIKeyFCIJIRBTXSXEOH-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.63
Rot. Bonds8

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (PubChem CID 28594490) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
PubChem CID28594490
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESNc1nc(COC(=O)CCCn2c(=O)oc3ccccc32)nc(Nc2ccccc2)n1
InChIInChI=1S/C21H20N6O4/c22-19-24-17(25-20(26-19)23-14-7-2-1-3-8-14)13-30-18(28)11-6-12-27-15-9-4-5-10-16(15)31-21(27)29/h1-5,7-10H,6,11-13H2,(H3,22,23,24,25,26)
InChIKeyFCIJIRBTXSXEOH-UHFFFAOYSA-N
XLogP2.63
TPSA138.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate with MolForge

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Related Compounds

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 27549295
[4-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55444882
[4-(phenylcarbamoyl)phenyl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8728157
[3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55310901
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41250658
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55486642
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-phenoxyphenyl)butanamide
CID 7741918
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)acetate
CID 7593564
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 30548395
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 7791072
ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 42020847
[(2R)-1-amino-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41240288

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (CID 28594490) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is Nc1nc(COC(=O)CCCn2c(=O)oc3ccccc32)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The InChIKey is FCIJIRBTXSXEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c22-19-24-17(25-20(26-19)23-14-7-2-1-3-8-14)13-30-18(28)11-6-12-27-15-9-4-5-10-16(15)31-21(27)29/h1-5,7-10H,6,11-13H2,(H3,22,23,24,25,26).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate has a molecular weight of 420.43 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is sourced from PubChem (CID 28594490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).