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

C19H20Cl2N4OS — CID 155747895

IUPAC6-[2,5-dichloro-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
SMILESCCCSNc1cc(Cl)cc(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIInChI=1S/C19H20Cl2N4OS/c1-4-7-27-24-16-9-12(20)8-15(18(16)21)23-13-5-6-14-17(11(13)2)19(26)25(3)10-22-14/h5-6,8-10,23-24H,4,7H2,1-3H3
InChIKeyPVJQSPSQFOVHCF-UHFFFAOYSA-N
MW423.37 g/mol
LogP5.76
Rot. Bonds6

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

6-[2,5-dichloro-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one (PubChem CID 155747895) has the molecular formula C19H20Cl2N4OS and a molecular weight of 423.37 g/mol. Its IUPAC name is 6-[2,5-dichloro-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one.

Molecular Properties

Compound Name6-[2,5-dichloro-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
PubChem CID155747895
Molecular FormulaC19H20Cl2N4OS
Molecular Weight423.37 g/mol
Exact Mass422.07
IUPAC Name6-[2,5-dichloro-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
SMILESCCCSNc1cc(Cl)cc(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIInChI=1S/C19H20Cl2N4OS/c1-4-7-27-24-16-9-12(20)8-15(18(16)21)23-13-5-6-14-17(11(13)2)19(26)25(3)10-22-14/h5-6,8-10,23-24H,4,7H2,1-3H3
InChIKeyPVJQSPSQFOVHCF-UHFFFAOYSA-N
XLogP5.76
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.37
LogP ≤ 55.76
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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Related Compounds

6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
CID 155747841
6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one
CID 155747889
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide
CID 155434738
6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one
CID 155747846
6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
CID 155443806
6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one
CID 155747904
N-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide
CID 175428631
6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one
CID 165149864
6-[(3,5-difluoro-2-methyl-4-pyridinyl)amino]-3,5-dimethylquinazolin-4-one
CID 155747852
6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane
CID 155747903
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide
CID 155434774
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide
CID 165149937

Frequently Asked Questions

What is the IUPAC name of 6-[2,5-dichloro-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one?
The IUPAC name of 6-[2,5-dichloro-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one (CID 155747895) is 6-[2,5-dichloro-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one.
What is the SMILES notation for 6-[2,5-dichloro-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one?
The canonical SMILES for 6-[2,5-dichloro-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one is CCCSNc1cc(Cl)cc(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl.
What is the InChIKey of 6-[2,5-dichloro-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one?
The InChIKey is PVJQSPSQFOVHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4OS/c1-4-7-27-24-16-9-12(20)8-15(18(16)21)23-13-5-6-14-17(11(13)2)19(26)25(3)10-22-14/h5-6,8-10,23-24H,4,7H2,1-3H3.
What are the key properties of 6-[2,5-dichloro-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one?
6-[2,5-dichloro-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one has a molecular weight of 423.37 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,5-dichloro-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one is sourced from PubChem (CID 155747895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).