6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one

C20H22ClFN4OS — CID 155747889

IUPAC6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one
SMILESCCCSNc1ccc(F)c(Nc2ccc3ncn(CC)c(=O)c3c2C)c1Cl
InChIInChI=1S/C20H22ClFN4OS/c1-4-10-28-25-16-7-6-13(22)19(18(16)21)24-14-8-9-15-17(12(14)3)20(27)26(5-2)11-23-15/h6-9,11,24-25H,4-5,10H2,1-3H3
InChIKeyNVBUAIORDLGZKI-UHFFFAOYSA-N
MW420.94 g/mol
LogP5.73
Rot. Bonds7

About 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one

6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one (PubChem CID 155747889) has the molecular formula C20H22ClFN4OS and a molecular weight of 420.94 g/mol. Its IUPAC name is 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one.

Molecular Properties

Compound Name6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one
PubChem CID155747889
Molecular FormulaC20H22ClFN4OS
Molecular Weight420.94 g/mol
Exact Mass420.12
IUPAC Name6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one
SMILESCCCSNc1ccc(F)c(Nc2ccc3ncn(CC)c(=O)c3c2C)c1Cl
InChIInChI=1S/C20H22ClFN4OS/c1-4-10-28-25-16-7-6-13(22)19(18(16)21)24-14-8-9-15-17(12(14)3)20(27)26(5-2)11-23-15/h6-9,11,24-25H,4-5,10H2,1-3H3
InChIKeyNVBUAIORDLGZKI-UHFFFAOYSA-N
XLogP5.73
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.73
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-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one?
The IUPAC name of 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one (CID 155747889) is 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one.
What is the SMILES notation for 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one?
The canonical SMILES for 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one is CCCSNc1ccc(F)c(Nc2ccc3ncn(CC)c(=O)c3c2C)c1Cl.
What is the InChIKey of 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one?
The InChIKey is NVBUAIORDLGZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4OS/c1-4-10-28-25-16-7-6-13(22)19(18(16)21)24-14-8-9-15-17(12(14)3)20(27)26(5-2)11-23-15/h6-9,11,24-25H,4-5,10H2,1-3H3.
What are the key properties of 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one?
6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one has a molecular weight of 420.94 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one is sourced from PubChem (CID 155747889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).