6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one

C17H16ClN3O — CID 156870496

IUPAC6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one
SMILESCc1cccc(N(C)Cc2nc3ccc(Cl)cc3c(=O)[nH]2)c1
InChIInChI=1S/C17H16ClN3O/c1-11-4-3-5-13(8-11)21(2)10-16-19-15-7-6-12(18)9-14(15)17(22)20-16/h3-9H,10H2,1-2H3,(H,19,20,22)
InChIKeyAOGYFUWFIWUIOB-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.52
Rot. Bonds3

About 6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one

6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one (PubChem CID 156870496) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one
PubChem CID156870496
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one
SMILESCc1cccc(N(C)Cc2nc3ccc(Cl)cc3c(=O)[nH]2)c1
InChIInChI=1S/C17H16ClN3O/c1-11-4-3-5-13(8-11)21(2)10-16-19-15-7-6-12(18)9-14(15)17(22)20-16/h3-9H,10H2,1-2H3,(H,19,20,22)
InChIKeyAOGYFUWFIWUIOB-UHFFFAOYSA-N
XLogP3.52
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-[(2-methoxy-N-methylanilino)methyl]-3H-quinazolin-4-one
CID 156870507
6-chloro-2-[[methyl(3-methylbutyl)amino]methyl]-3H-quinazolin-4-one
CID 136674412
6-chloro-2-[[cyclohexyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 156870467
6-chloro-2-[[furan-2-ylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135925758
6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135570353
2-(chloromethyl)-6-methyl-3H-quinazolin-4-one
CID 135715019
2-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-(2-chlorophenyl)acetamide
CID 135950012
3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135570413
2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839419
2,6-dichloro-3H-quinazolin-4-one
CID 135742281
6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one
CID 136737808
methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549207

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one (CID 156870496) is 6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one is Cc1cccc(N(C)Cc2nc3ccc(Cl)cc3c(=O)[nH]2)c1.
What is the InChIKey of 6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one?
The InChIKey is AOGYFUWFIWUIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-11-4-3-5-13(8-11)21(2)10-16-19-15-7-6-12(18)9-14(15)17(22)20-16/h3-9H,10H2,1-2H3,(H,19,20,22).
What are the key properties of 6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one?
6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one has a molecular weight of 313.79 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(N,3-dimethylanilino)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 156870496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).