7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine

C26H26BrN5 — CID 165380279

IUPAC7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C(C)(C)C)cc3)c2)c2ccc(Br)cc21
InChIInChI=1S/C26H26BrN5/c1-26(2,3)19-10-8-17(9-11-19)18-6-5-7-21(14-18)31(4)24-22-13-12-20(27)15-23(22)32(16-28)25(29)30-24/h5-16,28-29H,1-4H3/b28-16+,29-25+
InChIKeyDVVWKSBVCYLAQJ-REWLUHLFSA-N
MW488.43 g/mol
LogP6.47
Rot. Bonds4

About 7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine

7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine (PubChem CID 165380279) has the molecular formula C26H26BrN5 and a molecular weight of 488.43 g/mol. Its IUPAC name is 7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
PubChem CID165380279
Molecular FormulaC26H26BrN5
Molecular Weight488.43 g/mol
Exact Mass487.14
IUPAC Name7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C(C)(C)C)cc3)c2)c2ccc(Br)cc21
InChIInChI=1S/C26H26BrN5/c1-26(2,3)19-10-8-17(9-11-19)18-6-5-7-21(14-18)31(4)24-22-13-12-20(27)15-23(22)32(16-28)25(29)30-24/h5-16,28-29H,1-4H3/b28-16+,29-25+
InChIKeyDVVWKSBVCYLAQJ-REWLUHLFSA-N
XLogP6.47
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine
CID 156800502
7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine
CID 165380685
2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine
CID 156557085
4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-N-(1-methylcyclobutyl)benzenesulfonamide
CID 165380435
2-imino-1-methanimidoyl-N-methyl-N-phenyl-7-(2-phenylethynyl)quinazolin-4-amine
CID 165380633
6-fluoro-2-imino-1-methanimidoyl-4-N,7-N,7-N-trimethyl-4-N-phenylquinazoline-4,7-diamine
CID 165380268
7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine
CID 165380470
2-[[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]amino]ethanol
CID 156557084
5-bromo-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine
CID 156557082
N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156537093
3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol
CID 165380711
7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
CID 165380695

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
The IUPAC name of 7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine (CID 165380279) is 7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine.
What is the SMILES notation for 7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
The canonical SMILES for 7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine is [H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C(C)(C)C)cc3)c2)c2ccc(Br)cc21.
What is the InChIKey of 7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
The InChIKey is DVVWKSBVCYLAQJ-REWLUHLFSA-N. The full InChI is InChI=1S/C26H26BrN5/c1-26(2,3)19-10-8-17(9-11-19)18-6-5-7-21(14-18)31(4)24-22-13-12-20(27)15-23(22)32(16-28)25(29)30-24/h5-16,28-29H,1-4H3/b28-16+,29-25+.
What are the key properties of 7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine has a molecular weight of 488.43 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine is sourced from PubChem (CID 165380279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).