2-[(E)-2-(6-bromo-2-pyridinyl)ethenyl]-6-chloro-N,N-dimethylquinazolin-4-amine

C17H14BrClN4 — CID 90017931

IUPAC2-[(E)-2-(6-bromo-2-pyridinyl)ethenyl]-6-chloro-N,N-dimethylquinazolin-4-amine
SMILESCN(C)c1nc(/C=C/c2cccc(Br)n2)nc2ccc(Cl)cc12
InChIInChI=1S/C17H14BrClN4/c1-23(2)17-13-10-11(19)6-8-14(13)21-16(22-17)9-7-12-4-3-5-15(18)20-12/h3-10H,1-2H3/b9-7+
InChIKeyKELVRDPAKOBTIK-VQHVLOKHSA-N
MW389.68 g/mol
LogP4.68
Rot. Bonds3

About 2-[(E)-2-(6-bromo-2-pyridinyl)ethenyl]-6-chloro-N,N-dimethylquinazolin-4-amine

2-[(E)-2-(6-bromo-2-pyridinyl)ethenyl]-6-chloro-N,N-dimethylquinazolin-4-amine (PubChem CID 90017931) has the molecular formula C17H14BrClN4 and a molecular weight of 389.68 g/mol. Its IUPAC name is 2-[(E)-2-(6-bromo-2-pyridinyl)ethenyl]-6-chloro-N,N-dimethylquinazolin-4-amine.

Molecular Properties

Compound Name2-[(E)-2-(6-bromo-2-pyridinyl)ethenyl]-6-chloro-N,N-dimethylquinazolin-4-amine
PubChem CID90017931
Molecular FormulaC17H14BrClN4
Molecular Weight389.68 g/mol
Exact Mass388.01
IUPAC Name2-[(E)-2-(6-bromo-2-pyridinyl)ethenyl]-6-chloro-N,N-dimethylquinazolin-4-amine
SMILESCN(C)c1nc(/C=C/c2cccc(Br)n2)nc2ccc(Cl)cc12
InChIInChI=1S/C17H14BrClN4/c1-23(2)17-13-10-11(19)6-8-14(13)21-16(22-17)9-7-12-4-3-5-15(18)20-12/h3-10H,1-2H3/b9-7+
InChIKeyKELVRDPAKOBTIK-VQHVLOKHSA-N
XLogP4.68
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.68
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(6-bromo-2-pyridinyl)ethenyl]-6-chloro-N,N-dimethylquinazolin-4-amine?
The IUPAC name of 2-[(E)-2-(6-bromo-2-pyridinyl)ethenyl]-6-chloro-N,N-dimethylquinazolin-4-amine (CID 90017931) is 2-[(E)-2-(6-bromo-2-pyridinyl)ethenyl]-6-chloro-N,N-dimethylquinazolin-4-amine.
What is the SMILES notation for 2-[(E)-2-(6-bromo-2-pyridinyl)ethenyl]-6-chloro-N,N-dimethylquinazolin-4-amine?
The canonical SMILES for 2-[(E)-2-(6-bromo-2-pyridinyl)ethenyl]-6-chloro-N,N-dimethylquinazolin-4-amine is CN(C)c1nc(/C=C/c2cccc(Br)n2)nc2ccc(Cl)cc12.
What is the InChIKey of 2-[(E)-2-(6-bromo-2-pyridinyl)ethenyl]-6-chloro-N,N-dimethylquinazolin-4-amine?
The InChIKey is KELVRDPAKOBTIK-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H14BrClN4/c1-23(2)17-13-10-11(19)6-8-14(13)21-16(22-17)9-7-12-4-3-5-15(18)20-12/h3-10H,1-2H3/b9-7+.
What are the key properties of 2-[(E)-2-(6-bromo-2-pyridinyl)ethenyl]-6-chloro-N,N-dimethylquinazolin-4-amine?
2-[(E)-2-(6-bromo-2-pyridinyl)ethenyl]-6-chloro-N,N-dimethylquinazolin-4-amine has a molecular weight of 389.68 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(6-bromo-2-pyridinyl)ethenyl]-6-chloro-N,N-dimethylquinazolin-4-amine is sourced from PubChem (CID 90017931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).