3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one

C21H15F3N4O — CID 123214559

IUPAC3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2CN1N=Cc1cccnc1
InChIInChI=1S/C21H15F3N4O/c22-21(23,24)18-6-3-15(4-7-18)16-5-8-19-17(10-16)13-28(20(29)27-19)26-12-14-2-1-9-25-11-14/h1-12H,13H2,(H,27,29)
InChIKeyAYMAPQISNMJMSR-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.15
Rot. Bonds3

About 3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one

3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one (PubChem CID 123214559) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one
PubChem CID123214559
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC Name3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2CN1N=Cc1cccnc1
InChIInChI=1S/C21H15F3N4O/c22-21(23,24)18-6-3-15(4-7-18)16-5-8-19-17(10-16)13-28(20(29)27-19)26-12-14-2-1-9-25-11-14/h1-12H,13H2,(H,27,29)
InChIKeyAYMAPQISNMJMSR-UHFFFAOYSA-N
XLogP5.15
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one
CID 172947850
6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one
CID 73021333
3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one
CID 11667177
1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]imidazolidine-2,4-dione
CID 9350659
6-methyl-4-[(Z)-pyridin-3-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one
CID 6035169
7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
CID 12001289
methyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate
CID 90996545
3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one
CID 59052634
1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one
CID 23110909
6-methyl-4-[(E)-pyridin-3-ylmethylideneamino]-2,5-dihydropyrazin-3-one
CID 172942188
3-methyl-6-(4-methylphenyl)-1,4-dihydroquinazolin-2-one
CID 138535555
6-(ethoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one
CID 19350746

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one (CID 123214559) is 3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one is O=C1Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2CN1N=Cc1cccnc1.
What is the InChIKey of 3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one?
The InChIKey is AYMAPQISNMJMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c22-21(23,24)18-6-3-15(4-7-18)16-5-8-19-17(10-16)13-28(20(29)27-19)26-12-14-2-1-9-25-11-14/h1-12H,13H2,(H,27,29).
What are the key properties of 3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one?
3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one has a molecular weight of 396.37 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 123214559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).