1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine

C20H22FN5 — CID 156800607

IUPAC1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N2CCCC(C(=C)C)=C2C=C)c2c(F)cccc21
InChIInChI=1S/C20H22FN5/c1-5-16-14(12(2)3)8-7-11-25(16)19-18-15(21)9-6-10-17(18)26(13(4)22)20(23)24-19/h5-6,9-10,22-23H,1-2,7-8,11H2,3-4H3/b22-13+,23-20+
InChIKeyOJAVZTSSNBMAEK-GBXVRFTQSA-N
MW351.43 g/mol
LogP4.12
Rot. Bonds3

About 1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine

1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine (PubChem CID 156800607) has the molecular formula C20H22FN5 and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine.

Molecular Properties

Compound Name1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine
PubChem CID156800607
Molecular FormulaC20H22FN5
Molecular Weight351.43 g/mol
Exact Mass351.19
IUPAC Name1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N2CCCC(C(=C)C)=C2C=C)c2c(F)cccc21
InChIInChI=1S/C20H22FN5/c1-5-16-14(12(2)3)8-7-11-25(16)19-18-15(21)9-6-10-17(18)26(13(4)22)20(23)24-19/h5-6,9-10,22-23H,1-2,7-8,11H2,3-4H3/b22-13+,23-20+
InChIKeyOJAVZTSSNBMAEK-GBXVRFTQSA-N
XLogP4.12
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.12
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

7,8,9,10,11,12,13,14,15,16-decahydroazacyclotridecino[2,1-b]quinazolin-18(6H)-imine
CID 3609939
1-(3,5-dimethylphenyl)-2-(2-fluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride
CID 17060769
2-Ethyl-1,2-dihydro-4-quinazolinamine
CID 10313340
2-Cyclobutyl-5-fluoro-1,2-dihydro-4-quinazolinamine
CID 11020380
5-Fluoro-2-(4-fluoro-phenyl)-1,2-dihydro-quinazolin-4-ylamine
CID 11139807
N,N-dimethyl-1,4-dihydroquinazolin-2-amine
CID 12683497
5-fluoro-3-methylquinazolin-4(3H)-imine
CID 2741487
1,8-Diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile
CID 2104057
6-Phenyl-1-p-tolyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine
CID 2794241
6,6-Dimethyl-1-(2-methylphenyl)-1,6-dihydro-1,3,5-triazine-2,4-diamine
CID 6603415
6-Propyl-1-p-tolyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine
CID 44325238
6-Ethyl-1-p-tolyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine
CID 44325252

Frequently Asked Questions

What is the IUPAC name of 1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine?
The IUPAC name of 1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine (CID 156800607) is 1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine.
What is the SMILES notation for 1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine?
The canonical SMILES for 1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine is [H]/N=C(\C)n1/c(=N/[H])nc(N2CCCC(C(=C)C)=C2C=C)c2c(F)cccc21.
What is the InChIKey of 1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine?
The InChIKey is OJAVZTSSNBMAEK-GBXVRFTQSA-N. The full InChI is InChI=1S/C20H22FN5/c1-5-16-14(12(2)3)8-7-11-25(16)19-18-15(21)9-6-10-17(18)26(13(4)22)20(23)24-19/h5-6,9-10,22-23H,1-2,7-8,11H2,3-4H3/b22-13+,23-20+.
What are the key properties of 1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine?
1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine has a molecular weight of 351.43 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine is sourced from PubChem (CID 156800607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).