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

C21H25BrN4O — CID 126326574

IUPAC6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(CC)c1C
InChIInChI=1S/C21H25BrN4O/c1-6-13(3)20-24-19-9-8-17(22)11-18(19)21(27)26(20)23-12-16-10-14(4)25(7-2)15(16)5/h8-13H,6-7H2,1-5H3/t13-/m1/s1
InChIKeyBEXVCKDPXVATCB-CYBMUJFWSA-N
MW429.36 g/mol
LogP4.99
Rot. Bonds5

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

6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one (PubChem CID 126326574) has the molecular formula C21H25BrN4O and a molecular weight of 429.36 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one
PubChem CID126326574
Molecular FormulaC21H25BrN4O
Molecular Weight429.36 g/mol
Exact Mass428.12
IUPAC Name6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(CC)c1C
InChIInChI=1S/C21H25BrN4O/c1-6-13(3)20-24-19-9-8-17(22)11-18(19)21(27)26(20)23-12-16-10-14(4)25(7-2)15(16)5/h8-13H,6-7H2,1-5H3/t13-/m1/s1
InChIKeyBEXVCKDPXVATCB-CYBMUJFWSA-N
XLogP4.99
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126334267
6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126315718
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
6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126318011
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126336581
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-[[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-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126319305
6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 137160403
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-[(2R)-butan-2-yl]-3-[(2,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126320146
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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one (CID 126326574) is 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(CC)c1C.
What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one?
The InChIKey is BEXVCKDPXVATCB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25BrN4O/c1-6-13(3)20-24-19-9-8-17(22)11-18(19)21(27)26(20)23-12-16-10-14(4)25(7-2)15(16)5/h8-13H,6-7H2,1-5H3/t13-/m1/s1.
What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one?
6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one has a molecular weight of 429.36 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126326574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).