6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

C27H24Br2ClN3O3 — CID 126330268

IUPAC6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H24Br2ClN3O3/c1-4-16(2)26-32-23-10-7-19(28)12-22(23)27(34)33(26)31-14-18-11-20(29)13-24(35-3)25(18)36-15-17-5-8-21(30)9-6-17/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1
InChIKeyRDYVAWKNSZBHOR-INIZCTEOSA-N
MW633.77 g/mol
LogP7.56
Rot. Bonds8

About 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126330268) has the molecular formula C27H24Br2ClN3O3 and a molecular weight of 633.77 g/mol. Its IUPAC name is 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
PubChem CID126330268
Molecular FormulaC27H24Br2ClN3O3
Molecular Weight633.77 g/mol
Exact Mass630.99
IUPAC Name6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H24Br2ClN3O3/c1-4-16(2)26-32-23-10-7-19(28)12-22(23)27(34)33(26)31-14-18-11-20(29)13-24(35-3)25(18)36-15-17-5-8-21(30)9-6-17/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1
InChIKeyRDYVAWKNSZBHOR-INIZCTEOSA-N
XLogP7.56
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one with MolForge

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Related Compounds

4-[[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126332960
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126328530
6-bromo-3-[(5-bromo-2,3-dimethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126322042
6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126316516
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126332344
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126308323
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-[(2R)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126318506
3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126321287
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126318981
4-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126342834
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126317427

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126330268) is 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The InChIKey is RDYVAWKNSZBHOR-INIZCTEOSA-N. The full InChI is InChI=1S/C27H24Br2ClN3O3/c1-4-16(2)26-32-23-10-7-19(28)12-22(23)27(34)33(26)31-14-18-11-20(29)13-24(35-3)25(18)36-15-17-5-8-21(30)9-6-17/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1.
What are the key properties of 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 633.77 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126330268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).