N-(3-methylbutyl)-6-phenoxathiin-4-ylquinazolin-4-amine

C25H23N3OS — CID 69018476

IUPACN-(3-methylbutyl)-6-phenoxathiin-4-ylquinazolin-4-amine
SMILESCC(C)CCNc1ncnc2ccc(-c3cccc4c3Oc3ccccc3S4)cc12
InChIInChI=1S/C25H23N3OS/c1-16(2)12-13-26-25-19-14-17(10-11-20(19)27-15-28-25)18-6-5-9-23-24(18)29-21-7-3-4-8-22(21)30-23/h3-11,14-16H,12-13H2,1-2H3,(H,26,27,28)
InChIKeyYNDDZWBDHFJCQW-UHFFFAOYSA-N
MW413.55 g/mol
LogP7.01
Rot. Bonds5

About N-(3-methylbutyl)-6-phenoxathiin-4-ylquinazolin-4-amine

N-(3-methylbutyl)-6-phenoxathiin-4-ylquinazolin-4-amine (PubChem CID 69018476) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is N-(3-methylbutyl)-6-phenoxathiin-4-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-methylbutyl)-6-phenoxathiin-4-ylquinazolin-4-amine
PubChem CID69018476
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC NameN-(3-methylbutyl)-6-phenoxathiin-4-ylquinazolin-4-amine
SMILESCC(C)CCNc1ncnc2ccc(-c3cccc4c3Oc3ccccc3S4)cc12
InChIInChI=1S/C25H23N3OS/c1-16(2)12-13-26-25-19-14-17(10-11-20(19)27-15-28-25)18-6-5-9-23-24(18)29-21-7-3-4-8-22(21)30-23/h3-11,14-16H,12-13H2,1-2H3,(H,26,27,28)
InChIKeyYNDDZWBDHFJCQW-UHFFFAOYSA-N
XLogP7.01
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-6-phenoxathiin-4-ylquinazolin-4-amine?
The IUPAC name of N-(3-methylbutyl)-6-phenoxathiin-4-ylquinazolin-4-amine (CID 69018476) is N-(3-methylbutyl)-6-phenoxathiin-4-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-methylbutyl)-6-phenoxathiin-4-ylquinazolin-4-amine?
The canonical SMILES for N-(3-methylbutyl)-6-phenoxathiin-4-ylquinazolin-4-amine is CC(C)CCNc1ncnc2ccc(-c3cccc4c3Oc3ccccc3S4)cc12.
What is the InChIKey of N-(3-methylbutyl)-6-phenoxathiin-4-ylquinazolin-4-amine?
The InChIKey is YNDDZWBDHFJCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-16(2)12-13-26-25-19-14-17(10-11-20(19)27-15-28-25)18-6-5-9-23-24(18)29-21-7-3-4-8-22(21)30-23/h3-11,14-16H,12-13H2,1-2H3,(H,26,27,28).
What are the key properties of N-(3-methylbutyl)-6-phenoxathiin-4-ylquinazolin-4-amine?
N-(3-methylbutyl)-6-phenoxathiin-4-ylquinazolin-4-amine has a molecular weight of 413.55 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-6-phenoxathiin-4-ylquinazolin-4-amine is sourced from PubChem (CID 69018476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).