4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine

C26H24N4OS — CID 69015147

IUPAC4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine
SMILESNc1nc(NC2CCCCC2)c2cc(-c3cccc4c3Oc3ccccc3S4)ccc2n1
InChIInChI=1S/C26H24N4OS/c27-26-29-20-14-13-16(15-19(20)25(30-26)28-17-7-2-1-3-8-17)18-9-6-12-23-24(18)31-21-10-4-5-11-22(21)32-23/h4-6,9-15,17H,1-3,7-8H2,(H3,27,28,29,30)
InChIKeyNUOVYGFAHPBQMT-UHFFFAOYSA-N
MW440.57 g/mol
LogP6.88
Rot. Bonds3

About 4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine

4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine (PubChem CID 69015147) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine
PubChem CID69015147
Molecular FormulaC26H24N4OS
Molecular Weight440.57 g/mol
Exact Mass440.17
IUPAC Name4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine
SMILESNc1nc(NC2CCCCC2)c2cc(-c3cccc4c3Oc3ccccc3S4)ccc2n1
InChIInChI=1S/C26H24N4OS/c27-26-29-20-14-13-16(15-19(20)25(30-26)28-17-7-2-1-3-8-17)18-9-6-12-23-24(18)31-21-10-4-5-11-22(21)32-23/h4-6,9-15,17H,1-3,7-8H2,(H3,27,28,29,30)
InChIKeyNUOVYGFAHPBQMT-UHFFFAOYSA-N
XLogP6.88
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine 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-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine (CID 69015147) is 4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine is Nc1nc(NC2CCCCC2)c2cc(-c3cccc4c3Oc3ccccc3S4)ccc2n1.
What is the InChIKey of 4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine?
The InChIKey is NUOVYGFAHPBQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4OS/c27-26-29-20-14-13-16(15-19(20)25(30-26)28-17-7-2-1-3-8-17)18-9-6-12-23-24(18)31-21-10-4-5-11-22(21)32-23/h4-6,9-15,17H,1-3,7-8H2,(H3,27,28,29,30).
What are the key properties of 4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine?
4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine has a molecular weight of 440.57 g/mol, XLogP of 6.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine is sourced from PubChem (CID 69015147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).