6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one

C25H28Br3N3O3 — CID 126315357

IUPAC6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(C)(C)C)c(Br)c1Br
InChIInChI=1S/C25H28Br3N3O3/c1-7-14(2)23-30-18-9-8-16(26)11-17(18)24(32)31(23)29-12-15-10-19(33-6)22(21(28)20(15)27)34-13-25(3,4)5/h8-12,14H,7,13H2,1-6H3/t14-/m1/s1
InChIKeyCVDOPRUXYNTVCB-CQSZACIVSA-N
MW658.23 g/mol
LogP7.51
Rot. Bonds7

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126315357) has the molecular formula C25H28Br3N3O3 and a molecular weight of 658.23 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one
PubChem CID126315357
Molecular FormulaC25H28Br3N3O3
Molecular Weight658.23 g/mol
Exact Mass654.97
IUPAC Name6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(C)(C)C)c(Br)c1Br
InChIInChI=1S/C25H28Br3N3O3/c1-7-14(2)23-30-18-9-8-16(26)11-17(18)24(32)31(23)29-12-15-10-19(33-6)22(21(28)20(15)27)34-13-25(3,4)5/h8-12,14H,7,13H2,1-6H3/t14-/m1/s1
InChIKeyCVDOPRUXYNTVCB-CQSZACIVSA-N
XLogP7.51
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.23
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126316056
6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126325834
6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126323831
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126320146
6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126309363
6-bromo-3-[(5-bromo-2,3-dimethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126322042
2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile
CID 126318124
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126320126
6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126329981
2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 126320786
6-bromo-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 137036395
6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126318902

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126315357) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(C)(C)C)c(Br)c1Br.
What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is CVDOPRUXYNTVCB-CQSZACIVSA-N. The full InChI is InChI=1S/C25H28Br3N3O3/c1-7-14(2)23-30-18-9-8-16(26)11-17(18)24(32)31(23)29-12-15-10-19(33-6)22(21(28)20(15)27)34-13-25(3,4)5/h8-12,14H,7,13H2,1-6H3/t14-/m1/s1.
What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 658.23 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126315357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).