2-(4-chloroanilino)-7-ethyl-7,8-dihydro-6H-quinazolin-5-one

C16H16ClN3O — CID 57388981

IUPAC2-(4-chloroanilino)-7-ethyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCCC1CC(=O)c2cnc(Nc3ccc(Cl)cc3)nc2C1
InChIInChI=1S/C16H16ClN3O/c1-2-10-7-14-13(15(21)8-10)9-18-16(20-14)19-12-5-3-11(17)4-6-12/h3-6,9-10H,2,7-8H2,1H3,(H,18,19,20)
InChIKeyUQUHPRWAZACJMV-UHFFFAOYSA-N
MW301.78 g/mol
LogP4.03
Rot. Bonds3

About 2-(4-chloroanilino)-7-ethyl-7,8-dihydro-6H-quinazolin-5-one

2-(4-chloroanilino)-7-ethyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 57388981) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-(4-chloroanilino)-7-ethyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-(4-chloroanilino)-7-ethyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID57388981
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name2-(4-chloroanilino)-7-ethyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCCC1CC(=O)c2cnc(Nc3ccc(Cl)cc3)nc2C1
InChIInChI=1S/C16H16ClN3O/c1-2-10-7-14-13(15(21)8-10)9-18-16(20-14)19-12-5-3-11(17)4-6-12/h3-6,9-10H,2,7-8H2,1H3,(H,18,19,20)
InChIKeyUQUHPRWAZACJMV-UHFFFAOYSA-N
XLogP4.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-7-ethyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-(4-chloroanilino)-7-ethyl-7,8-dihydro-6H-quinazolin-5-one (CID 57388981) is 2-(4-chloroanilino)-7-ethyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-(4-chloroanilino)-7-ethyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-(4-chloroanilino)-7-ethyl-7,8-dihydro-6H-quinazolin-5-one is CCC1CC(=O)c2cnc(Nc3ccc(Cl)cc3)nc2C1.
What is the InChIKey of 2-(4-chloroanilino)-7-ethyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is UQUHPRWAZACJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-2-10-7-14-13(15(21)8-10)9-18-16(20-14)19-12-5-3-11(17)4-6-12/h3-6,9-10H,2,7-8H2,1H3,(H,18,19,20).
What are the key properties of 2-(4-chloroanilino)-7-ethyl-7,8-dihydro-6H-quinazolin-5-one?
2-(4-chloroanilino)-7-ethyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 301.78 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-7-ethyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 57388981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).