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

C22H19BrClN3O2 — CID 126286915

IUPAC6-bromo-2-tert-butyl-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC#CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl
InChIInChI=1S/C22H19BrClN3O2/c1-5-10-29-19-9-6-14(11-17(19)24)13-25-27-20(28)16-12-15(23)7-8-18(16)26-21(27)22(2,3)4/h1,6-9,11-13H,10H2,2-4H3
InChIKeyJULASTJWAKEWPA-UHFFFAOYSA-N
MW472.77 g/mol
LogP5.00
Rot. Bonds4

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

6-bromo-2-tert-butyl-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126286915) has the molecular formula C22H19BrClN3O2 and a molecular weight of 472.77 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126286915
Molecular FormulaC22H19BrClN3O2
Molecular Weight472.77 g/mol
Exact Mass471.03
IUPAC Name6-bromo-2-tert-butyl-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC#CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl
InChIInChI=1S/C22H19BrClN3O2/c1-5-10-29-19-9-6-14(11-17(19)24)13-25-27-20(28)16-12-15(23)7-8-18(16)26-21(27)22(2,3)4/h1,6-9,11-13H,10H2,2-4H3
InChIKeyJULASTJWAKEWPA-UHFFFAOYSA-N
XLogP5.00
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.77
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-tert-butyl-3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126290923
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide
CID 126294809
6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303880
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126283849
2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126282627
6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126286303
6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126300632
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126288316
6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305882
6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126291094
6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126286165
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126298712

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (CID 126286915) is 6-bromo-2-tert-butyl-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is C#CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is JULASTJWAKEWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClN3O2/c1-5-10-29-19-9-6-14(11-17(19)24)13-25-27-20(28)16-12-15(23)7-8-18(16)26-21(27)22(2,3)4/h1,6-9,11-13H,10H2,2-4H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 472.77 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126286915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).