6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane

C22H26ClFN4O2S — CID 155747903

IUPAC6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane
SMILESC1CCOC1.CCCSNc1ccc(F)c(Nc2ccc3nc[nH]c(=O)c3c2C)c1Cl
InChIInChI=1S/C18H18ClFN4OS.C4H8O/c1-3-8-26-24-14-5-4-11(20)17(16(14)19)23-12-6-7-13-15(10(12)2)18(25)22-9-21-13;1-2-4-5-3-1/h4-7,9,23-24H,3,8H2,1-2H3,(H,21,22,25);1-4H2
InChIKeyRWNPFBTXOGHYMQ-UHFFFAOYSA-N
MW464.99 g/mol
LogP6.03
Rot. Bonds6

About 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane

6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane (PubChem CID 155747903) has the molecular formula C22H26ClFN4O2S and a molecular weight of 464.99 g/mol. Its IUPAC name is 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane.

Molecular Properties

Compound Name6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane
PubChem CID155747903
Molecular FormulaC22H26ClFN4O2S
Molecular Weight464.99 g/mol
Exact Mass464.14
IUPAC Name6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane
SMILESC1CCOC1.CCCSNc1ccc(F)c(Nc2ccc3nc[nH]c(=O)c3c2C)c1Cl
InChIInChI=1S/C18H18ClFN4OS.C4H8O/c1-3-8-26-24-14-5-4-11(20)17(16(14)19)23-12-6-7-13-15(10(12)2)18(25)22-9-21-13;1-2-4-5-3-1/h4-7,9,23-24H,3,8H2,1-2H3,(H,21,22,25);1-4H2
InChIKeyRWNPFBTXOGHYMQ-UHFFFAOYSA-N
XLogP6.03
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 56.03
H-Bond Donors ≤ 53
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-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one
CID 155747904
6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one
CID 155747889
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-[2,5-dichloro-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
CID 155747895
6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
CID 155747841
6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane
CID 166169023
2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine
CID 137483393
5-chloro-6-methyl-3H-quinazolin-4-one
CID 137274264
N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide
CID 177377258
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide
CID 165149996
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-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane?
The IUPAC name of 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane (CID 155747903) is 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane.
What is the SMILES notation for 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane?
The canonical SMILES for 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane is C1CCOC1.CCCSNc1ccc(F)c(Nc2ccc3nc[nH]c(=O)c3c2C)c1Cl.
What is the InChIKey of 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane?
The InChIKey is RWNPFBTXOGHYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4OS.C4H8O/c1-3-8-26-24-14-5-4-11(20)17(16(14)19)23-12-6-7-13-15(10(12)2)18(25)22-9-21-13;1-2-4-5-3-1/h4-7,9,23-24H,3,8H2,1-2H3,(H,21,22,25);1-4H2.
What are the key properties of 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane?
6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane has a molecular weight of 464.99 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 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]-5-methyl-3H-quinazolin-4-one;oxolane is sourced from PubChem (CID 155747903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).