3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one

C18H19N3OS — CID 53366669

IUPAC3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one
SMILESCc1ccc2nc(SCc3ccc(C)c(C)c3)n(N)c(=O)c2c1
InChIInChI=1S/C18H19N3OS/c1-11-4-7-16-15(8-11)17(22)21(19)18(20-16)23-10-14-6-5-12(2)13(3)9-14/h4-9H,10,19H2,1-3H3
InChIKeyCCVOFPHUZGOQBL-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.33
Rot. Bonds3

About 3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one

3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one (PubChem CID 53366669) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one
PubChem CID53366669
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one
SMILESCc1ccc2nc(SCc3ccc(C)c(C)c3)n(N)c(=O)c2c1
InChIInChI=1S/C18H19N3OS/c1-11-4-7-16-15(8-11)17(22)21(19)18(20-16)23-10-14-6-5-12(2)13(3)9-14/h4-9H,10,19H2,1-3H3
InChIKeyCCVOFPHUZGOQBL-UHFFFAOYSA-N
XLogP3.33
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one
CID 53366677
3-amino-6-bromo-2-[(2-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 53490231
3-amino-6-bromo-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490241
3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 53490308
3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134151852
2-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 53489643
6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 7355891
4-[[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 27356270
3-amino-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 53366599
3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
CID 53490278
3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 53366653
2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 4657483

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one?
The IUPAC name of 3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one (CID 53366669) is 3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one.
What is the SMILES notation for 3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one?
The canonical SMILES for 3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one is Cc1ccc2nc(SCc3ccc(C)c(C)c3)n(N)c(=O)c2c1.
What is the InChIKey of 3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one?
The InChIKey is CCVOFPHUZGOQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-11-4-7-16-15(8-11)17(22)21(19)18(20-16)23-10-14-6-5-12(2)13(3)9-14/h4-9H,10,19H2,1-3H3.
What are the key properties of 3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one?
3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one has a molecular weight of 325.44 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one is sourced from PubChem (CID 53366669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).