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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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).