1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine

C20H20FN5 — CID 156800234

IUPAC1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N2CCCc3c(C)cccc32)c2cc(F)ccc21
InChIInChI=1S/C20H20FN5/c1-12-5-3-7-17-15(12)6-4-10-25(17)19-16-11-14(21)8-9-18(16)26(13(2)22)20(23)24-19/h3,5,7-9,11,22-23H,4,6,10H2,1-2H3/b22-13+,23-20+
InChIKeyKJXUWVOVBVINRE-GBXVRFTQSA-N
MW349.41 g/mol
LogP3.89
Rot. Bonds1

About 1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine

1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine (PubChem CID 156800234) has the molecular formula C20H20FN5 and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine.

Molecular Properties

Compound Name1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine
PubChem CID156800234
Molecular FormulaC20H20FN5
Molecular Weight349.41 g/mol
Exact Mass349.17
IUPAC Name1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N2CCCc3c(C)cccc32)c2cc(F)ccc21
InChIInChI=1S/C20H20FN5/c1-12-5-3-7-17-15(12)6-4-10-25(17)19-16-11-14(21)8-9-18(16)26(13(2)22)20(23)24-19/h3,5,7-9,11,22-23H,4,6,10H2,1-2H3/b22-13+,23-20+
InChIKeyKJXUWVOVBVINRE-GBXVRFTQSA-N
XLogP3.89
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane
CID 156800213
tert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate
CID 156800407
1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine
CID 156800548
1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine
CID 156800695
N-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine
CID 156800504
7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557718
7-fluoro-5-(7-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557132
4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-chloro-6-fluoroquinazoline
CID 156557419
4-[6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl]-1-ethanimidoyl-5,6-difluoroquinazolin-2-imine
CID 166549274
4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide
CID 171462915
1-chloro-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 175789968
6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane
CID 156800222

Frequently Asked Questions

What is the IUPAC name of 1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine?
The IUPAC name of 1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine (CID 156800234) is 1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine.
What is the SMILES notation for 1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine?
The canonical SMILES for 1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine is [H]/N=C(\C)n1/c(=N/[H])nc(N2CCCc3c(C)cccc32)c2cc(F)ccc21.
What is the InChIKey of 1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine?
The InChIKey is KJXUWVOVBVINRE-GBXVRFTQSA-N. The full InChI is InChI=1S/C20H20FN5/c1-12-5-3-7-17-15(12)6-4-10-25(17)19-16-11-14(21)8-9-18(16)26(13(2)22)20(23)24-19/h3,5,7-9,11,22-23H,4,6,10H2,1-2H3/b22-13+,23-20+.
What are the key properties of 1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine?
1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine has a molecular weight of 349.41 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine is sourced from PubChem (CID 156800234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).