6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

C27H29BrN4O — CID 126315718

IUPAC6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2c(C)cccc2C)c1C
InChIInChI=1S/C27H29BrN4O/c1-7-16(2)26-30-24-12-11-22(28)14-23(24)27(33)32(26)29-15-21-13-19(5)31(20(21)6)25-17(3)9-8-10-18(25)4/h8-16H,7H2,1-6H3/t16-/m0/s1
InChIKeyJBQNOWCEPREXHH-INIZCTEOSA-N
MW505.46 g/mol
LogP6.58
Rot. Bonds5

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126315718) has the molecular formula C27H29BrN4O and a molecular weight of 505.46 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
PubChem CID126315718
Molecular FormulaC27H29BrN4O
Molecular Weight505.46 g/mol
Exact Mass504.15
IUPAC Name6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2c(C)cccc2C)c1C
InChIInChI=1S/C27H29BrN4O/c1-7-16(2)26-30-24-12-11-22(28)14-23(24)27(33)32(26)29-15-21-13-19(5)31(20(21)6)25-17(3)9-8-10-18(25)4/h8-16H,7H2,1-6H3/t16-/m0/s1
InChIKeyJBQNOWCEPREXHH-INIZCTEOSA-N
XLogP6.58
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126336581
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126319305
6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126321582
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126334267
6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126326574
3-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
CID 126334190
6-bromo-2-[(2S)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126322239
4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126332750
6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126315392
6-bromo-3-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126329796
6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126318011
2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile
CID 126311430

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126315718) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2c(C)cccc2C)c1C.
What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The InChIKey is JBQNOWCEPREXHH-INIZCTEOSA-N. The full InChI is InChI=1S/C27H29BrN4O/c1-7-16(2)26-30-24-12-11-22(28)14-23(24)27(33)32(26)29-15-21-13-19(5)31(20(21)6)25-17(3)9-8-10-18(25)4/h8-16H,7H2,1-6H3/t16-/m0/s1.
What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 505.46 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126315718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).