2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine

C24H20N6O2 — CID 3386884

IUPAC2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(Nc2ccccc2)nc(Nc2ccc(-c3nc4ccccc4o3)cc2)n1
InChIInChI=1S/C24H20N6O2/c1-2-31-24-29-22(25-17-8-4-3-5-9-17)28-23(30-24)26-18-14-12-16(13-15-18)21-27-19-10-6-7-11-20(19)32-21/h3-15H,2H2,1H3,(H2,25,26,28,29,30)
InChIKeyRBFZNPVXWQNKPF-UHFFFAOYSA-N
MW424.46 g/mol
LogP5.57
Rot. Bonds7

About 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine

2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 3386884) has the molecular formula C24H20N6O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID3386884
Molecular FormulaC24H20N6O2
Molecular Weight424.46 g/mol
Exact Mass424.16
IUPAC Name2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(Nc2ccccc2)nc(Nc2ccc(-c3nc4ccccc4o3)cc2)n1
InChIInChI=1S/C24H20N6O2/c1-2-31-24-29-22(25-17-8-4-3-5-9-17)28-23(30-24)26-18-14-12-16(13-15-18)21-27-19-10-6-7-11-20(19)32-21/h3-15H,2H2,1H3,(H2,25,26,28,29,30)
InChIKeyRBFZNPVXWQNKPF-UHFFFAOYSA-N
XLogP5.57
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 3386884) is 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine is CCOc1nc(Nc2ccccc2)nc(Nc2ccc(-c3nc4ccccc4o3)cc2)n1.
What is the InChIKey of 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is RBFZNPVXWQNKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2/c1-2-31-24-29-22(25-17-8-4-3-5-9-17)28-23(30-24)26-18-14-12-16(13-15-18)21-27-19-10-6-7-11-20(19)32-21/h3-15H,2H2,1H3,(H2,25,26,28,29,30).
What are the key properties of 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine?
2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 424.46 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3386884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).