6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one

C26H28BrN5O — CID 126292092

IUPAC6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
SMILESCCN(CC)c1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1
InChIInChI=1S/C26H28BrN5O/c1-6-30(7-2)22-9-11-23(12-10-22)31-17(3)14-20(18(31)4)16-28-32-19(5)29-25-13-8-21(27)15-24(25)26(32)33/h8-16H,6-7H2,1-5H3
InChIKeyPGANYHWVVLDBDM-UHFFFAOYSA-N
MW506.45 g/mol
LogP5.60
Rot. Bonds6

About 6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126292092) has the molecular formula C26H28BrN5O and a molecular weight of 506.45 g/mol. Its IUPAC name is 6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126292092
Molecular FormulaC26H28BrN5O
Molecular Weight506.45 g/mol
Exact Mass505.15
IUPAC Name6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
SMILESCCN(CC)c1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1
InChIInChI=1S/C26H28BrN5O/c1-6-30(7-2)22-9-11-23(12-10-22)31-17(3)14-20(18(31)4)16-28-32-19(5)29-25-13-8-21(27)15-24(25)26(32)33/h8-16H,6-7H2,1-5H3
InChIKeyPGANYHWVVLDBDM-UHFFFAOYSA-N
XLogP5.60
TPSA55.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126293560
6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126296368
2-[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetic acid
CID 126304521
6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126299113
6-bromo-3-[[1-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126297680
6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126291584
3-[[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid
CID 126297981
6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126301805
4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126332750
3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 7965531
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-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126286407

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one (CID 126292092) is 6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one is CCN(CC)c1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1.
What is the InChIKey of 6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is PGANYHWVVLDBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN5O/c1-6-30(7-2)22-9-11-23(12-10-22)31-17(3)14-20(18(31)4)16-28-32-19(5)29-25-13-8-21(27)15-24(25)26(32)33/h8-16H,6-7H2,1-5H3.
What are the key properties of 6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 506.45 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126292092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).