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

C20H26BrClN4O — CID 172596457

IUPAC1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CCCC(O)CC3)c2\1
InChIInChI=1S/C20H26BrClN4O/c1-4-12(3)23-18-14(5-2)17-16(11-15(18)21)24-20(22)25-19(17)26-9-6-7-13(27)8-10-26/h5,11-13,27H,4,6-10H2,1-3H3/b14-5-,23-18-
InChIKeyNTSJFPKFNFDIMA-XGTMCLQUSA-N
MW453.81 g/mol
LogP4.87
Rot. Bonds3

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

1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol (PubChem CID 172596457) has the molecular formula C20H26BrClN4O and a molecular weight of 453.81 g/mol. Its IUPAC name is 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol.

Molecular Properties

Compound Name1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol
PubChem CID172596457
Molecular FormulaC20H26BrClN4O
Molecular Weight453.81 g/mol
Exact Mass452.10
IUPAC Name1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CCCC(O)CC3)c2\1
InChIInChI=1S/C20H26BrClN4O/c1-4-12(3)23-18-14(5-2)17-16(11-15(18)21)24-20(22)25-19(17)26-9-6-7-13(27)8-10-26/h5,11-13,27H,4,6-10H2,1-3H3/b14-5-,23-18-
InChIKeyNTSJFPKFNFDIMA-XGTMCLQUSA-N
XLogP4.87
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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'}

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Related Compounds

4-(2-amino-6-bromo-4-methyl-7H-pyrido[2,3-d]pyrimidin-8-yl)cyclohexan-1-ol
CID 151847996
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol
CID 172596016
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-(6-Bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol
CID 172596287
(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
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-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane
CID 172596466
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol
CID 172596496

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol?
The IUPAC name of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol (CID 172596457) is 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol.
What is the SMILES notation for 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol?
The canonical SMILES for 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CCCC(O)CC3)c2\1.
What is the InChIKey of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol?
The InChIKey is NTSJFPKFNFDIMA-XGTMCLQUSA-N. The full InChI is InChI=1S/C20H26BrClN4O/c1-4-12(3)23-18-14(5-2)17-16(11-15(18)21)24-20(22)25-19(17)26-9-6-7-13(27)8-10-26/h5,11-13,27H,4,6-10H2,1-3H3/b14-5-,23-18-.
What are the key properties of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol?
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol has a molecular weight of 453.81 g/mol, XLogP of 4.87, 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]azepan-4-ol is sourced from PubChem (CID 172596457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).