6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one

C20H23FN4OS — CID 155747841

IUPAC6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
SMILESCCCSNc1cc(C)cc(Nc2ccc3ncn(C)c(=O)c3c2C)c1F
InChIInChI=1S/C20H23FN4OS/c1-5-8-27-24-17-10-12(2)9-16(19(17)21)23-14-6-7-15-18(13(14)3)20(26)25(4)11-22-15/h6-7,9-11,23-24H,5,8H2,1-4H3
InChIKeyHOMJLNVMPJWANG-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.90
Rot. Bonds6

About 6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one

6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one (PubChem CID 155747841) has the molecular formula C20H23FN4OS and a molecular weight of 386.50 g/mol. Its IUPAC name is 6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one.

Molecular Properties

Compound Name6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
PubChem CID155747841
Molecular FormulaC20H23FN4OS
Molecular Weight386.50 g/mol
Exact Mass386.16
IUPAC Name6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
SMILESCCCSNc1cc(C)cc(Nc2ccc3ncn(C)c(=O)c3c2C)c1F
InChIInChI=1S/C20H23FN4OS/c1-5-8-27-24-17-10-12(2)9-16(19(17)21)23-14-6-7-15-18(13(14)3)20(26)25(4)11-22-15/h6-7,9-11,23-24H,5,8H2,1-4H3
InChIKeyHOMJLNVMPJWANG-UHFFFAOYSA-N
XLogP4.90
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one?
The IUPAC name of 6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one (CID 155747841) is 6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one.
What is the SMILES notation for 6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one?
The canonical SMILES for 6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one is CCCSNc1cc(C)cc(Nc2ccc3ncn(C)c(=O)c3c2C)c1F.
What is the InChIKey of 6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one?
The InChIKey is HOMJLNVMPJWANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4OS/c1-5-8-27-24-17-10-12(2)9-16(19(17)21)23-14-6-7-15-18(13(14)3)20(26)25(4)11-22-15/h6-7,9-11,23-24H,5,8H2,1-4H3.
What are the key properties of 6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one?
6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one has a molecular weight of 386.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one is sourced from PubChem (CID 155747841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).