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

C25H17Br2ClN4O3 — CID 126305228

IUPAC2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C25H17Br2ClN4O3/c1-14-31-20-8-7-18(26)10-19(20)25(33)32(14)30-12-17-9-21(34-2)24(23(28)22(17)27)35-13-16-6-4-3-5-15(16)11-29/h3-10,12H,13H2,1-2H3
InChIKeyQQQJXCCDLNKVRQ-UHFFFAOYSA-N
MW616.70 g/mol
LogP6.22
Rot. Bonds6

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

2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126305228) has the molecular formula C25H17Br2ClN4O3 and a molecular weight of 616.70 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID126305228
Molecular FormulaC25H17Br2ClN4O3
Molecular Weight616.70 g/mol
Exact Mass613.94
IUPAC Name2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C25H17Br2ClN4O3/c1-14-31-20-8-7-18(26)10-19(20)25(33)32(14)30-12-17-9-21(34-2)24(23(28)22(17)27)35-13-16-6-4-3-5-15(16)11-29/h3-10,12H,13H2,1-2H3
InChIKeyQQQJXCCDLNKVRQ-UHFFFAOYSA-N
XLogP6.22
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 56.22
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

2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
CID 126317674
2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile
CID 126316341
2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzonitrile
CID 126307506
2-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]methyl]benzonitrile
CID 126286667
4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126305248
methyl 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126286949
2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile
CID 126305916
2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126293577
(2S)-2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoic acid
CID 126283389
6-bromo-3-[[2,3-dibromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126288948
6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126302577
6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126284670

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile (CID 126305228) is 2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is QQQJXCCDLNKVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Br2ClN4O3/c1-14-31-20-8-7-18(26)10-19(20)25(33)32(14)30-12-17-9-21(34-2)24(23(28)22(17)27)35-13-16-6-4-3-5-15(16)11-29/h3-10,12H,13H2,1-2H3.
What are the key properties of 2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile?
2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 616.70 g/mol, XLogP of 6.22, 6 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-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126305228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).