6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one

C16H11F5N4O — CID 73021333

IUPAC6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(C(F)(F)C(F)(F)F)cc2CN1N=Cc1cccnc1
InChIInChI=1S/C16H11F5N4O/c17-15(18,16(19,20)21)12-3-4-13-11(6-12)9-25(14(26)24-13)23-8-10-2-1-5-22-7-10/h1-8H,9H2,(H,24,26)
InChIKeyXGQMQXXMCDTAOA-UHFFFAOYSA-N
MW370.28 g/mol
LogP4.12
Rot. Bonds3

About 6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one

6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one (PubChem CID 73021333) has the molecular formula C16H11F5N4O and a molecular weight of 370.28 g/mol. Its IUPAC name is 6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one
PubChem CID73021333
Molecular FormulaC16H11F5N4O
Molecular Weight370.28 g/mol
Exact Mass370.09
IUPAC Name6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(C(F)(F)C(F)(F)F)cc2CN1N=Cc1cccnc1
InChIInChI=1S/C16H11F5N4O/c17-15(18,16(19,20)21)12-3-4-13-11(6-12)9-25(14(26)24-13)23-8-10-2-1-5-22-7-10/h1-8H,9H2,(H,24,26)
InChIKeyXGQMQXXMCDTAOA-UHFFFAOYSA-N
XLogP4.12
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one with MolForge

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Related Compounds

3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one
CID 123214559
3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one
CID 11667177
6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one
CID 172947850
methyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate
CID 90996545
6-methyl-4-[(Z)-pyridin-3-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one
CID 6035169
3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one
CID 59052634
1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]imidazolidine-2,4-dione
CID 9350659
6-methyl-4-[(E)-pyridin-3-ylmethylideneamino]-2,5-dihydropyrazin-3-one
CID 172942188
1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one
CID 23110909
6-(ethoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one
CID 19350746
1-pyridin-3-yl-N-(1,2,4-triazol-4-yl)methanimine
CID 660525
5-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-indole
CID 84699877

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one (CID 73021333) is 6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one is O=C1Nc2ccc(C(F)(F)C(F)(F)F)cc2CN1N=Cc1cccnc1.
What is the InChIKey of 6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one?
The InChIKey is XGQMQXXMCDTAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N4O/c17-15(18,16(19,20)21)12-3-4-13-11(6-12)9-25(14(26)24-13)23-8-10-2-1-5-22-7-10/h1-8H,9H2,(H,24,26).
What are the key properties of 6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one?
6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one has a molecular weight of 370.28 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 73021333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).