(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine

C19H24BrClN4O — CID 172596093

IUPAC(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CCCOCC3)c2\1
InChIInChI=1S/C19H24BrClN4O/c1-4-12(3)22-17-13(5-2)16-15(11-14(17)20)23-19(21)24-18(16)25-7-6-9-26-10-8-25/h5,11-12H,4,6-10H2,1-3H3/b13-5-,22-17-
InChIKeyHXAUBMZAOOKFBA-ZCQBXXKVSA-N
MW439.79 g/mol
LogP4.75
Rot. Bonds3

About (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine

(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine (PubChem CID 172596093) has the molecular formula C19H24BrClN4O and a molecular weight of 439.79 g/mol. Its IUPAC name is (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine.

Molecular Properties

Compound Name(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine
PubChem CID172596093
Molecular FormulaC19H24BrClN4O
Molecular Weight439.79 g/mol
Exact Mass438.08
IUPAC Name(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CCCOCC3)c2\1
InChIInChI=1S/C19H24BrClN4O/c1-4-12(3)22-17-13(5-2)16-15(11-14(17)20)23-19(21)24-18(16)25-7-6-9-26-10-8-25/h5,11-12H,4,6-10H2,1-3H3/b13-5-,22-17-
InChIKeyHXAUBMZAOOKFBA-ZCQBXXKVSA-N
XLogP4.75
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.79
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine with MolForge

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Related Compounds

(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
CID 172595984
(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
CID 172596164
4-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596578
4-(2,6-dimethyl-5H-cyclopenta[d]pyrimidin-4-yl)morpholine
CID 58508103
4-(2-Chloro-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-3-methylmorpholine
CID 91313217
4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane
CID 166164448
4-[2-chloro-6-[(E)-non-3-en-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine
CID 166164554
ethane;4-(6-ethyl-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl)morpholine
CID 166164815
4-(2-chloro-7-methyl-5H-cyclopenta[d]pyrimidin-4-yl)morpholine
CID 166164835
(1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine
CID 167214404
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol
CID 172596016
4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596034

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine?
The IUPAC name of (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine (CID 172596093) is (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine.
What is the SMILES notation for (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine?
The canonical SMILES for (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CCCOCC3)c2\1.
What is the InChIKey of (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine?
The InChIKey is HXAUBMZAOOKFBA-ZCQBXXKVSA-N. The full InChI is InChI=1S/C19H24BrClN4O/c1-4-12(3)22-17-13(5-2)16-15(11-14(17)20)23-19(21)24-18(16)25-7-6-9-26-10-8-25/h5,11-12H,4,6-10H2,1-3H3/b13-5-,22-17-.
What are the key properties of (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine?
(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine has a molecular weight of 439.79 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine is sourced from PubChem (CID 172596093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).