1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol

C21H28BrClN4O — CID 172596016

IUPAC1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CCCCC(C)(O)C3)c2\1
InChIInChI=1S/C21H28BrClN4O/c1-5-13(3)24-18-14(6-2)17-16(11-15(18)22)25-20(23)26-19(17)27-10-8-7-9-21(4,28)12-27/h6,11,13,28H,5,7-10,12H2,1-4H3/b14-6-,24-18-
InChIKeyBJNRUKYEVSHRKW-MJKZGTACSA-N
MW467.84 g/mol
LogP5.26
Rot. Bonds3

About 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol

1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol (PubChem CID 172596016) has the molecular formula C21H28BrClN4O and a molecular weight of 467.84 g/mol. Its IUPAC name is 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol.

Molecular Properties

Compound Name1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol
PubChem CID172596016
Molecular FormulaC21H28BrClN4O
Molecular Weight467.84 g/mol
Exact Mass466.11
IUPAC Name1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CCCCC(C)(O)C3)c2\1
InChIInChI=1S/C21H28BrClN4O/c1-5-13(3)24-18-14(6-2)17-16(11-15(18)22)25-20(23)26-19(17)27-10-8-7-9-21(4,28)12-27/h6,11,13,28H,5,7-10,12H2,1-4H3/b14-6-,24-18-
InChIKeyBJNRUKYEVSHRKW-MJKZGTACSA-N
XLogP5.26
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.84
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[6-Bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol
CID 172596005
1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol
CID 172596055
(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen
CID 172596092
1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol
CID 172596121
1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol
CID 172596201
1-[8-(6-Bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol
CID 172596268
1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol
CID 172596332
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol
CID 172596457
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol
CID 172596496
(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane
CID 172596522
potassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide
CID 172596571
(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine
CID 172596594

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol?
The IUPAC name of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol (CID 172596016) is 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol.
What is the SMILES notation for 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol?
The canonical SMILES for 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CCCCC(C)(O)C3)c2\1.
What is the InChIKey of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol?
The InChIKey is BJNRUKYEVSHRKW-MJKZGTACSA-N. The full InChI is InChI=1S/C21H28BrClN4O/c1-5-13(3)24-18-14(6-2)17-16(11-15(18)22)25-20(23)26-19(17)27-10-8-7-9-21(4,28)12-27/h6,11,13,28H,5,7-10,12H2,1-4H3/b14-6-,24-18-.
What are the key properties of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol?
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol has a molecular weight of 467.84 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol is sourced from PubChem (CID 172596016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).