2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine

C27H29N3O2S — CID 4307176

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine
SMILESCOc1cc(Nc2nc(SCc3ccc(C(C)(C)C)cc3)nc3ccccc23)cc(OC)c1
InChIInChI=1S/C27H29N3O2S/c1-27(2,3)19-12-10-18(11-13-19)17-33-26-29-24-9-7-6-8-23(24)25(30-26)28-20-14-21(31-4)16-22(15-20)32-5/h6-16H,17H2,1-5H3,(H,28,29,30)
InChIKeyGGQHLKWJVBKPIU-UHFFFAOYSA-N
MW459.62 g/mol
LogP6.98
Rot. Bonds7

About 2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine

2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine (PubChem CID 4307176) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine
PubChem CID4307176
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine
SMILESCOc1cc(Nc2nc(SCc3ccc(C(C)(C)C)cc3)nc3ccccc23)cc(OC)c1
InChIInChI=1S/C27H29N3O2S/c1-27(2,3)19-12-10-18(11-13-19)17-33-26-29-24-9-7-6-8-23(24)25(30-26)28-20-14-21(31-4)16-22(15-20)32-5/h6-16H,17H2,1-5H3,(H,28,29,30)
InChIKeyGGQHLKWJVBKPIU-UHFFFAOYSA-N
XLogP6.98
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine 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 2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine (CID 4307176) is 2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine is COc1cc(Nc2nc(SCc3ccc(C(C)(C)C)cc3)nc3ccccc23)cc(OC)c1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine?
The InChIKey is GGQHLKWJVBKPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-27(2,3)19-12-10-18(11-13-19)17-33-26-29-24-9-7-6-8-23(24)25(30-26)28-20-14-21(31-4)16-22(15-20)32-5/h6-16H,17H2,1-5H3,(H,28,29,30).
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine?
2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine has a molecular weight of 459.62 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 4307176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).