[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate

C19H15FN6O3 — CID 9473466

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate
SMILESNc1nc(COC(=O)Cc2noc3ccccc23)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H15FN6O3/c20-11-5-7-12(8-6-11)22-19-24-16(23-18(21)25-19)10-28-17(27)9-14-13-3-1-2-4-15(13)29-26-14/h1-8H,9-10H2,(H3,21,22,23,24,25)
InChIKeyCFROEVBPBOJBDA-UHFFFAOYSA-N
MW394.37 g/mol
LogP2.76
Rot. Bonds6

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 9473466) has the molecular formula C19H15FN6O3 and a molecular weight of 394.37 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID9473466
Molecular FormulaC19H15FN6O3
Molecular Weight394.37 g/mol
Exact Mass394.12
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate
SMILESNc1nc(COC(=O)Cc2noc3ccccc23)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H15FN6O3/c20-11-5-7-12(8-6-11)22-19-24-16(23-18(21)25-19)10-28-17(27)9-14-13-3-1-2-4-15(13)29-26-14/h1-8H,9-10H2,(H3,21,22,23,24,25)
InChIKeyCFROEVBPBOJBDA-UHFFFAOYSA-N
XLogP2.76
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate (CID 9473466) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate is Nc1nc(COC(=O)Cc2noc3ccccc23)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is CFROEVBPBOJBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O3/c20-11-5-7-12(8-6-11)22-19-24-16(23-18(21)25-19)10-28-17(27)9-14-13-3-1-2-4-15(13)29-26-14/h1-8H,9-10H2,(H3,21,22,23,24,25).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 394.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 9473466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).