2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile

C22H19Br2ClN4O3 — CID 126318124

IUPAC2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)c(Cl)c1Br
InChIInChI=1S/C22H19Br2ClN4O3/c1-4-12(2)21-28-16-6-5-14(23)10-15(16)22(30)29(21)27-11-13-9-17(31-3)20(32-8-7-26)19(25)18(13)24/h5-6,9-12H,4,8H2,1-3H3/t12-/m0/s1
InChIKeyITCPMJMPMMINOS-LBPRGKRZSA-N
MW582.68 g/mol
LogP5.88
Rot. Bonds7

About 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile

2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile (PubChem CID 126318124) has the molecular formula C22H19Br2ClN4O3 and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile
PubChem CID126318124
Molecular FormulaC22H19Br2ClN4O3
Molecular Weight582.68 g/mol
Exact Mass579.95
IUPAC Name2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)c(Cl)c1Br
InChIInChI=1S/C22H19Br2ClN4O3/c1-4-12(2)21-28-16-6-5-14(23)10-15(16)22(30)29(21)27-11-13-9-17(31-3)20(32-8-7-26)19(25)18(13)24/h5-6,9-12H,4,8H2,1-3H3/t12-/m0/s1
InChIKeyITCPMJMPMMINOS-LBPRGKRZSA-N
XLogP5.88
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 55.88
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-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126318902
2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 126320786
2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile
CID 126341717
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-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126343709
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-methoxyphenoxy]methyl]benzoic acid
CID 126342834
6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126315357
6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126337016
2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetonitrile
CID 126333567
6-bromo-2-[(2R)-butan-2-yl]-3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126327684
2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile
CID 126289039

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile (CID 126318124) is 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)c(Cl)c1Br.
What is the InChIKey of 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile?
The InChIKey is ITCPMJMPMMINOS-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19Br2ClN4O3/c1-4-12(2)21-28-16-6-5-14(23)10-15(16)22(30)29(21)27-11-13-9-17(31-3)20(32-8-7-26)19(25)18(13)24/h5-6,9-12H,4,8H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile?
2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile has a molecular weight of 582.68 g/mol, XLogP of 5.88, 7 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-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 126318124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).