3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]phenol

C22H27N3OS — CID 163196465

IUPAC3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]phenol
SMILESCCCCNc1nc(SCCCC)nc2ccc(-c3cccc(O)c3)cc12
InChIInChI=1S/C22H27N3OS/c1-3-5-12-23-21-19-15-17(16-8-7-9-18(26)14-16)10-11-20(19)24-22(25-21)27-13-6-4-2/h7-11,14-15,26H,3-6,12-13H2,1-2H3,(H,23,24,25)
InChIKeyBWGYAYXJMUPXEL-UHFFFAOYSA-N
MW381.55 g/mol
LogP6.11
Rot. Bonds9

About 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]phenol

3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]phenol (PubChem CID 163196465) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]phenol.

Molecular Properties

Compound Name3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]phenol
PubChem CID163196465
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]phenol
SMILESCCCCNc1nc(SCCCC)nc2ccc(-c3cccc(O)c3)cc12
InChIInChI=1S/C22H27N3OS/c1-3-5-12-23-21-19-15-17(16-8-7-9-18(26)14-16)10-11-20(19)24-22(25-21)27-13-6-4-2/h7-11,14-15,26H,3-6,12-13H2,1-2H3,(H,23,24,25)
InChIKeyBWGYAYXJMUPXEL-UHFFFAOYSA-N
XLogP6.11
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.55
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]phenol?
The IUPAC name of 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]phenol (CID 163196465) is 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]phenol.
What is the SMILES notation for 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]phenol?
The canonical SMILES for 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]phenol is CCCCNc1nc(SCCCC)nc2ccc(-c3cccc(O)c3)cc12.
What is the InChIKey of 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]phenol?
The InChIKey is BWGYAYXJMUPXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-3-5-12-23-21-19-15-17(16-8-7-9-18(26)14-16)10-11-20(19)24-22(25-21)27-13-6-4-2/h7-11,14-15,26H,3-6,12-13H2,1-2H3,(H,23,24,25).
What are the key properties of 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]phenol?
3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]phenol has a molecular weight of 381.55 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(butylamino)-2-butylsulfanylquinazolin-6-yl]phenol is sourced from PubChem (CID 163196465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).