2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile

C29H25Br2ClN4O3 — CID 126316341

IUPAC2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C29H25Br2ClN4O3/c1-4-17(3)28-35-23-11-10-21(30)13-22(23)29(37)36(28)34-15-20-12-24(38-5-2)27(26(32)25(20)31)39-16-19-9-7-6-8-18(19)14-33/h6-13,15,17H,4-5,16H2,1-3H3/t17-/m1/s1
InChIKeyRURIUQJVUDHSCD-QGZVFWFLSA-N
MW672.80 g/mol
LogP7.82
Rot. Bonds9

About 2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile

2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 126316341) has the molecular formula C29H25Br2ClN4O3 and a molecular weight of 672.80 g/mol. Its IUPAC name is 2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile
PubChem CID126316341
Molecular FormulaC29H25Br2ClN4O3
Molecular Weight672.80 g/mol
Exact Mass670.00
IUPAC Name2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C29H25Br2ClN4O3/c1-4-17(3)28-35-23-11-10-21(30)13-22(23)29(37)36(28)34-15-20-12-24(38-5-2)27(26(32)25(20)31)39-16-19-9-7-6-8-18(19)14-33/h6-13,15,17H,4-5,16H2,1-3H3/t17-/m1/s1
InChIKeyRURIUQJVUDHSCD-QGZVFWFLSA-N
XLogP7.82
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.80
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126309398
2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile
CID 126333808
6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126337016
6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126343709
6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126343708
6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126328128
6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126312009
4-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 126340206
2-[[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126329504
2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
CID 126305228
2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126320880
2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126324833

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile (CID 126316341) is 2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile is CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile?
The InChIKey is RURIUQJVUDHSCD-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H25Br2ClN4O3/c1-4-17(3)28-35-23-11-10-21(30)13-22(23)29(37)36(28)34-15-20-12-24(38-5-2)27(26(32)25(20)31)39-16-19-9-7-6-8-18(19)14-33/h6-13,15,17H,4-5,16H2,1-3H3/t17-/m1/s1.
What are the key properties of 2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile?
2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 672.80 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126316341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).