6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one

C21H20BrN3O4 — CID 126329707

IUPAC6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1OC)OCO2
InChIInChI=1S/C21H20BrN3O4/c1-4-12(2)20-24-16-6-5-14(22)8-15(16)21(26)25(20)23-10-13-7-18-19(29-11-28-18)9-17(13)27-3/h5-10,12H,4,11H2,1-3H3/t12-/m0/s1
InChIKeyOIHNNQSVGGLSMQ-LBPRGKRZSA-N
MW458.31 g/mol
LogP4.29
Rot. Bonds5

About 6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one (PubChem CID 126329707) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one
PubChem CID126329707
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC Name6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1OC)OCO2
InChIInChI=1S/C21H20BrN3O4/c1-4-12(2)20-24-16-6-5-14(22)8-15(16)21(26)25(20)23-10-13-7-18-19(29-11-28-18)9-17(13)27-3/h5-10,12H,4,11H2,1-3H3/t12-/m0/s1
InChIKeyOIHNNQSVGGLSMQ-LBPRGKRZSA-N
XLogP4.29
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126320146
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126316069
6-bromo-2-[(2S)-butan-2-yl]-3-[(2,3-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126339954
6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126309363
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126317427
6-bromo-3-[(5-bromo-2,3-dimethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126322042
6-bromo-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 137036395
6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126326748
6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126294615
(2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126341629
2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid
CID 126330206
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126324511

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one (CID 126329707) is 6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1OC)OCO2.
What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one?
The InChIKey is OIHNNQSVGGLSMQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c1-4-12(2)20-24-16-6-5-14(22)8-15(16)21(26)25(20)23-10-13-7-18-19(29-11-28-18)9-17(13)27-3/h5-10,12H,4,11H2,1-3H3/t12-/m0/s1.
What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one?
6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one has a molecular weight of 458.31 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126329707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).