6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

C23H21BrClN3O3 — CID 126319843

IUPAC6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC#CCOc1c(Cl)cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C23H21BrClN3O3/c1-4-6-7-21-27-19-9-8-16(24)13-17(19)23(29)28(21)26-14-15-11-18(25)22(31-10-5-2)20(12-15)30-3/h2,8-9,11-14H,4,6-7,10H2,1,3H3
InChIKeyCTYWTVSSXWHOJY-UHFFFAOYSA-N
MW502.80 g/mol
LogP5.06
Rot. Bonds8

About 6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126319843) has the molecular formula C23H21BrClN3O3 and a molecular weight of 502.80 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126319843
Molecular FormulaC23H21BrClN3O3
Molecular Weight502.80 g/mol
Exact Mass501.05
IUPAC Name6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC#CCOc1c(Cl)cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C23H21BrClN3O3/c1-4-6-7-21-27-19-9-8-16(24)13-17(19)23(29)28(21)26-14-15-11-18(25)22(31-10-5-2)20(12-15)30-3/h2,8-9,11-14H,4,6-7,10H2,1,3H3
InChIKeyCTYWTVSSXWHOJY-UHFFFAOYSA-N
XLogP5.06
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.80
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126324813
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126333338
6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126310883
propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126325640
6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126291059
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile
CID 126323545
6-bromo-2-butyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126316477
(2S)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126328915
6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324099
6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126321576
6-bromo-3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328898
6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126291094

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (CID 126319843) is 6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is C#CCOc1c(Cl)cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OC.
What is the InChIKey of 6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is CTYWTVSSXWHOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN3O3/c1-4-6-7-21-27-19-9-8-16(24)13-17(19)23(29)28(21)26-14-15-11-18(25)22(31-10-5-2)20(12-15)30-3/h2,8-9,11-14H,4,6-7,10H2,1,3H3.
What are the key properties of 6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 502.80 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126319843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).