6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one

C25H29Br2N3O3 — CID 126316056

IUPAC6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(C)(C)C)cc1Br
InChIInChI=1S/C25H29Br2N3O3/c1-7-15(2)23-29-20-9-8-17(26)11-18(20)24(31)30(23)28-13-16-10-21(32-6)22(12-19(16)27)33-14-25(3,4)5/h8-13,15H,7,14H2,1-6H3/t15-/m1/s1
InChIKeyNUWRPZHXUBOQSR-OAHLLOKOSA-N
MW579.33 g/mol
LogP6.75
Rot. Bonds7

About 6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one

6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one (PubChem CID 126316056) has the molecular formula C25H29Br2N3O3 and a molecular weight of 579.33 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
PubChem CID126316056
Molecular FormulaC25H29Br2N3O3
Molecular Weight579.33 g/mol
Exact Mass577.06
IUPAC Name6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(C)(C)C)cc1Br
InChIInChI=1S/C25H29Br2N3O3/c1-7-15(2)23-29-20-9-8-17(26)11-18(20)24(31)30(23)28-13-16-10-21(32-6)22(12-19(16)27)33-14-25(3,4)5/h8-13,15H,7,14H2,1-6H3/t15-/m1/s1
InChIKeyNUWRPZHXUBOQSR-OAHLLOKOSA-N
XLogP6.75
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.33
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126309363
2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide
CID 126333604
2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile
CID 126341717
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-2-[(2R)-butan-2-yl]-3-[(2,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126320146
6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126329981
methyl 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate
CID 126323919
6-bromo-3-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126326362
2-[[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126329504
propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate
CID 126322279
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126320126
2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetonitrile
CID 126333567

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one (CID 126316056) is 6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(C)(C)C)cc1Br.
What is the InChIKey of 6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one?
The InChIKey is NUWRPZHXUBOQSR-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H29Br2N3O3/c1-7-15(2)23-29-20-9-8-17(26)11-18(20)24(31)30(23)28-13-16-10-21(32-6)22(12-19(16)27)33-14-25(3,4)5/h8-13,15H,7,14H2,1-6H3/t15-/m1/s1.
What are the key properties of 6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one?
6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one has a molecular weight of 579.33 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126316056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).