6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one

C28H26Br3N3O4 — CID 126336779

IUPAC6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(Br)cc2Br)c(OC)c1
InChIInChI=1S/C28H26Br3N3O4/c1-5-16(2)27-33-23-9-8-19(29)12-21(23)28(35)34(27)32-14-17-10-24(36-3)26(25(11-17)37-4)38-15-18-6-7-20(30)13-22(18)31/h6-14,16H,5,15H2,1-4H3/t16-/m1/s1
InChIKeyCAOLOURFRCBGNJ-MRXNPFEDSA-N
MW708.25 g/mol
LogP7.68
Rot. Bonds9

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126336779) has the molecular formula C28H26Br3N3O4 and a molecular weight of 708.25 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
PubChem CID126336779
Molecular FormulaC28H26Br3N3O4
Molecular Weight708.25 g/mol
Exact Mass704.95
IUPAC Name6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(Br)cc2Br)c(OC)c1
InChIInChI=1S/C28H26Br3N3O4/c1-5-16(2)27-33-23-9-8-19(29)12-21(23)28(35)34(27)32-14-17-10-24(36-3)26(25(11-17)37-4)38-15-18-6-7-20(30)13-22(18)31/h6-14,16H,5,15H2,1-4H3/t16-/m1/s1
InChIKeyCAOLOURFRCBGNJ-MRXNPFEDSA-N
XLogP7.68
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.25
LogP ≤ 57.68
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-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one
CID 126319435
6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126311546
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126331612
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126318981
6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126329566
6-bromo-3-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126324366
2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126324833
ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 126319489
6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126309741
6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dimethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126336549
6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126334238
6-bromo-3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126325851

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one (CID 126336779) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(Br)cc2Br)c(OC)c1.
What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is CAOLOURFRCBGNJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H26Br3N3O4/c1-5-16(2)27-33-23-9-8-19(29)12-21(23)28(35)34(27)32-14-17-10-24(36-3)26(25(11-17)37-4)38-15-18-6-7-20(30)13-22(18)31/h6-14,16H,5,15H2,1-4H3/t16-/m1/s1.
What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 708.25 g/mol, XLogP of 7.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126336779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).