6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

C22H20BrN3O2 — CID 126338697

IUPAC6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC#CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C22H20BrN3O2/c1-4-12-28-18-9-6-16(7-10-18)14-24-26-21(15(3)5-2)25-20-11-8-17(23)13-19(20)22(26)27/h1,6-11,13-15H,5,12H2,2-3H3/t15-/m0/s1
InChIKeyHFYBXFRCRRGANG-HNNXBMFYSA-N
MW438.33 g/mol
LogP4.57
Rot. Bonds6

About 6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126338697) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126338697
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC#CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C22H20BrN3O2/c1-4-12-28-18-9-6-16(7-10-18)14-24-26-21(15(3)5-2)25-20-11-8-17(23)13-19(20)22(26)27/h1,6-11,13-15H,5,12H2,2-3H3/t15-/m0/s1
InChIKeyHFYBXFRCRRGANG-HNNXBMFYSA-N
XLogP4.57
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.57
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-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126320126
6-bromo-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126316195
6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126318011
6-bromo-2-[(2S)-butan-2-yl]-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126322331
6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126328255
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126327037
6-bromo-2-[(2R)-butan-2-yl]-3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126327684
6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126312009
6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126318902
6-bromo-2-[(2R)-butan-2-yl]-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126315182
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one
CID 126329758
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one
CID 126325202

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (CID 126338697) is 6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is C#CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is HFYBXFRCRRGANG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c1-4-12-28-18-9-6-16(7-10-18)14-24-26-21(15(3)5-2)25-20-11-8-17(23)13-19(20)22(26)27/h1,6-11,13-15H,5,12H2,2-3H3/t15-/m0/s1.
What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 438.33 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126338697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).