(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine

C14H14BrCl2N3 — CID 172596050

IUPAC(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(Cl)c2\1
InChIInChI=1S/C14H14BrCl2N3/c1-4-7(3)18-12-8(5-2)11-10(6-9(12)15)19-14(17)20-13(11)16/h5-7H,4H2,1-3H3/b8-5-,18-12-
InChIKeyGLCQLTILQBFZBC-OBOAASLTSA-N
MW375.10 g/mol
LogP5.18
Rot. Bonds2

About (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine

(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine (PubChem CID 172596050) has the molecular formula C14H14BrCl2N3 and a molecular weight of 375.10 g/mol. Its IUPAC name is (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine.

Molecular Properties

Compound Name(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine
PubChem CID172596050
Molecular FormulaC14H14BrCl2N3
Molecular Weight375.10 g/mol
Exact Mass372.97
IUPAC Name(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(Cl)c2\1
InChIInChI=1S/C14H14BrCl2N3/c1-4-7(3)18-12-8(5-2)11-10(6-9(12)15)19-14(17)20-13(11)16/h5-7H,4H2,1-3H3/b8-5-,18-12-
InChIKeyGLCQLTILQBFZBC-OBOAASLTSA-N
XLogP5.18
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.10
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine with MolForge

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Related Compounds

2,4-Dichloro-5,6-diethylpyrimidine
CID 22951070
(5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane
CID 172596607
2,4-Dichloro-6-methyl-5-propylpyrimidine
CID 22313152
2,4-dichloro-5-methyl-7H-cyclopenta[d]pyrimidine
CID 59073944
4-Chloro-6,6-dimethyl-5,6-dihydroquinazoline
CID 86647861
4-Chloro-6,6,8-trimethyl-5,6-dihydroquinazoline
CID 87167347
4-Chloro-6,6,7-trimethyl-5,6-dihydroquinazoline
CID 87167476
4-Chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine
CID 87946124
(2,4-dichloro-5H-quinazolin-6-ylidene)methanone
CID 88492111
4-Chloro-6,7-dimethyl-5,6-dihydroquinazoline
CID 90006241
4-Chloro-6,8-dimethyl-5,6-dihydroquinazoline
CID 90006271
4-Chloro-6-ethenyl-5-pent-4-en-2-ylpyrimidin-2-amine
CID 117730787

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine?
The IUPAC name of (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine (CID 172596050) is (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine.
What is the SMILES notation for (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine?
The canonical SMILES for (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(Cl)c2\1.
What is the InChIKey of (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine?
The InChIKey is GLCQLTILQBFZBC-OBOAASLTSA-N. The full InChI is InChI=1S/C14H14BrCl2N3/c1-4-7(3)18-12-8(5-2)11-10(6-9(12)15)19-14(17)20-13(11)16/h5-7H,4H2,1-3H3/b8-5-,18-12-.
What are the key properties of (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine?
(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine has a molecular weight of 375.10 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine is sourced from PubChem (CID 172596050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).