1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol

C20H26BrClN4O — CID 172596055

IUPAC1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol
SMILESC/C=C1C(=N\C(C)C)\C(Br)=Cc2nc(Cl)nc(N3CCCC(C)(O)CC3)c2\1
InChIInChI=1S/C20H26BrClN4O/c1-5-13-16-15(11-14(21)17(13)23-12(2)3)24-19(22)25-18(16)26-9-6-7-20(4,27)8-10-26/h5,11-12,27H,6-10H2,1-4H3/b13-5-,23-17-
InChIKeyBGGDNUZKGRLZDU-YTGIBPGASA-N
MW453.81 g/mol
LogP4.87
Rot. Bonds2

About 1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol

1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol (PubChem CID 172596055) has the molecular formula C20H26BrClN4O and a molecular weight of 453.81 g/mol. Its IUPAC name is 1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol
PubChem CID172596055
Molecular FormulaC20H26BrClN4O
Molecular Weight453.81 g/mol
Exact Mass452.10
IUPAC Name1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol
SMILESC/C=C1C(=N\C(C)C)\C(Br)=Cc2nc(Cl)nc(N3CCCC(C)(O)CC3)c2\1
InChIInChI=1S/C20H26BrClN4O/c1-5-13-16-15(11-14(21)17(13)23-12(2)3)24-19(22)25-18(16)26-9-6-7-20(4,27)8-10-26/h5,11-12,27H,6-10H2,1-4H3/b13-5-,23-17-
InChIKeyBGGDNUZKGRLZDU-YTGIBPGASA-N
XLogP4.87
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.81
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol
CID 172596016
(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
(Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile
CID 172596233
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
(5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane
CID 172596305
(5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine
CID 172596315
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

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol?
The IUPAC name of 1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol (CID 172596055) is 1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol is C/C=C1C(=N\C(C)C)\C(Br)=Cc2nc(Cl)nc(N3CCCC(C)(O)CC3)c2\1.
What is the InChIKey of 1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol?
The InChIKey is BGGDNUZKGRLZDU-YTGIBPGASA-N. The full InChI is InChI=1S/C20H26BrClN4O/c1-5-13-16-15(11-14(21)17(13)23-12(2)3)24-19(22)25-18(16)26-9-6-7-20(4,27)8-10-26/h5,11-12,27H,6-10H2,1-4H3/b13-5-,23-17-.
What are the key properties of 1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol?
1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol has a molecular weight of 453.81 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol is sourced from PubChem (CID 172596055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).