(5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane

C17H20BrCl2F2N3 — CID 172596607

IUPAC(5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane
SMILESCCC(C)CC(C)(F)F.[H]/N=C1\C(Br)=Cc2nc(Cl)nc(Cl)c2\C1=C\C
InChIInChI=1S/C10H6BrCl2N3.C7H14F2/c1-2-4-7-6(3-5(11)8(4)14)15-10(13)16-9(7)12;1-4-6(2)5-7(3,8)9/h2-3,14H,1H3;6H,4-5H2,1-3H3/b4-2-,14-8-;
InChIKeyAUTRWOJXMKHOGX-YBDFZJMRSA-N
MW455.17 g/mol
LogP7.03
Rot. Bonds3

About (5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane

(5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane (PubChem CID 172596607) has the molecular formula C17H20BrCl2F2N3 and a molecular weight of 455.17 g/mol. Its IUPAC name is (5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane.

Molecular Properties

Compound Name(5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane
PubChem CID172596607
Molecular FormulaC17H20BrCl2F2N3
Molecular Weight455.17 g/mol
Exact Mass453.02
IUPAC Name(5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane
SMILESCCC(C)CC(C)(F)F.[H]/N=C1\C(Br)=Cc2nc(Cl)nc(Cl)c2\C1=C\C
InChIInChI=1S/C10H6BrCl2N3.C7H14F2/c1-2-4-7-6(3-5(11)8(4)14)15-10(13)16-9(7)12;1-4-6(2)5-7(3,8)9/h2-3,14H,1H3;6H,4-5H2,1-3H3/b4-2-,14-8-;
InChIKeyAUTRWOJXMKHOGX-YBDFZJMRSA-N
XLogP7.03
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.17
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane with MolForge

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Related Compounds

4-chloro-6-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 153593835
4-Chloro-6-ethenyl-5-pent-4-en-2-ylpyrimidin-2-amine
CID 117730787
2,4-Dichloro-6-methyl-7,8-dihydroquinazoline
CID 144210415
2,4-Dichloro-7,8-dihydroquinazoline
CID 155058640
2,4-Dichloro-5,6-dihydroquinazoline
CID 163543144
(7E,9E)-9-bromo-2,4-dichloro-5-methyl-5,6-dihydrocycloocta[d]pyrimidine
CID 167141183
8-Bromo-4-chloro-2-ethyl-6,7-dimethyl-5,6-dihydroquinazoline
CID 169154589
(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine
CID 172596050
(5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane
CID 172596090
(5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen
CID 172596126
(5Z)-7-bromo-N-butan-2-yl-4-chloro-5-ethylidene-2-ethylsulfanylquinazolin-6-imine
CID 172596225
6-Bromo-1,3-dichloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline;ethane
CID 172596247

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane?
The IUPAC name of (5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane (CID 172596607) is (5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane.
What is the SMILES notation for (5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane?
The canonical SMILES for (5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane is CCC(C)CC(C)(F)F.[H]/N=C1\C(Br)=Cc2nc(Cl)nc(Cl)c2\C1=C\C.
What is the InChIKey of (5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane?
The InChIKey is AUTRWOJXMKHOGX-YBDFZJMRSA-N. The full InChI is InChI=1S/C10H6BrCl2N3.C7H14F2/c1-2-4-7-6(3-5(11)8(4)14)15-10(13)16-9(7)12;1-4-6(2)5-7(3,8)9/h2-3,14H,1H3;6H,4-5H2,1-3H3/b4-2-,14-8-;.
What are the key properties of (5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane?
(5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane has a molecular weight of 455.17 g/mol, XLogP of 7.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane is sourced from PubChem (CID 172596607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).