6-bromo-3-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one

C23H22BrN5O — CID 126286407

IUPAC6-bromo-3-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccncc1
InChIInChI=1S/C23H22BrN5O/c1-14(2)22-27-21-6-5-18(24)12-20(21)23(30)29(22)26-13-17-11-15(3)28(16(17)4)19-7-9-25-10-8-19/h5-14H,1-4H3
InChIKeyJWKDZDAMGJPOAS-UHFFFAOYSA-N
MW464.37 g/mol
LogP4.97
Rot. Bonds4

About 6-bromo-3-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126286407) has the molecular formula C23H22BrN5O and a molecular weight of 464.37 g/mol. Its IUPAC name is 6-bromo-3-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126286407
Molecular FormulaC23H22BrN5O
Molecular Weight464.37 g/mol
Exact Mass463.10
IUPAC Name6-bromo-3-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccncc1
InChIInChI=1S/C23H22BrN5O/c1-14(2)22-27-21-6-5-18(24)12-20(21)23(30)29(22)26-13-17-11-15(3)28(16(17)4)19-7-9-25-10-8-19/h5-14H,1-4H3
InChIKeyJWKDZDAMGJPOAS-UHFFFAOYSA-N
XLogP4.97
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.97
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

(2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid
CID 126313789
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126319305
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-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126296368
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-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126293560
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-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-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126301805
6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126315392
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-3-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126286407) is 6-bromo-3-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one is Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccncc1.
What is the InChIKey of 6-bromo-3-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is JWKDZDAMGJPOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O/c1-14(2)22-27-21-6-5-18(24)12-20(21)23(30)29(22)26-13-17-11-15(3)28(16(17)4)19-7-9-25-10-8-19/h5-14H,1-4H3.
What are the key properties of 6-bromo-3-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 464.37 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126286407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).