2-[(4-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydroquinazolin-5-one

C17H18FN3O — CID 1299553

IUPAC2-[(4-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2cnc(NCc3ccc(F)cc3)nc2C1
InChIInChI=1S/C17H18FN3O/c1-17(2)7-14-13(15(22)8-17)10-20-16(21-14)19-9-11-3-5-12(18)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,19,20,21)
InChIKeyZHTAGQHEOOENHN-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.38
Rot. Bonds3

About 2-[(4-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydroquinazolin-5-one

2-[(4-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydroquinazolin-5-one (PubChem CID 1299553) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydroquinazolin-5-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydroquinazolin-5-one
PubChem CID1299553
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name2-[(4-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2cnc(NCc3ccc(F)cc3)nc2C1
InChIInChI=1S/C17H18FN3O/c1-17(2)7-14-13(15(22)8-17)10-20-16(21-14)19-9-11-3-5-12(18)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,19,20,21)
InChIKeyZHTAGQHEOOENHN-UHFFFAOYSA-N
XLogP3.38
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The IUPAC name of 2-[(4-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydroquinazolin-5-one (CID 1299553) is 2-[(4-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydroquinazolin-5-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydroquinazolin-5-one is CC1(C)CC(=O)c2cnc(NCc3ccc(F)cc3)nc2C1.
What is the InChIKey of 2-[(4-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The InChIKey is ZHTAGQHEOOENHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O/c1-17(2)7-14-13(15(22)8-17)10-20-16(21-14)19-9-11-3-5-12(18)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[(4-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
2-[(4-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydroquinazolin-5-one has a molecular weight of 299.35 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydroquinazolin-5-one is sourced from PubChem (CID 1299553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).