N-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride

C19H12BrClF2N4 — CID 90353056

IUPACN-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride
SMILESCl.Fc1cc(F)c(Nc2nc(-c3cccnc3)nc3ccccc23)cc1Br
InChIInChI=1S/C19H11BrF2N4.ClH/c20-13-8-17(15(22)9-14(13)21)25-19-12-5-1-2-6-16(12)24-18(26-19)11-4-3-7-23-10-11;/h1-10H,(H,24,25,26);1H
InChIKeyCQSNEUILEHSBJV-UHFFFAOYSA-N
MW449.69 g/mol
LogP5.90
Rot. Bonds3

About N-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride

N-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride (PubChem CID 90353056) has the molecular formula C19H12BrClF2N4 and a molecular weight of 449.69 g/mol. Its IUPAC name is N-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride
PubChem CID90353056
Molecular FormulaC19H12BrClF2N4
Molecular Weight449.69 g/mol
Exact Mass447.99
IUPAC NameN-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride
SMILESCl.Fc1cc(F)c(Nc2nc(-c3cccnc3)nc3ccccc23)cc1Br
InChIInChI=1S/C19H11BrF2N4.ClH/c20-13-8-17(15(22)9-14(13)21)25-19-12-5-1-2-6-16(12)24-18(26-19)11-4-3-7-23-10-11;/h1-10H,(H,24,25,26);1H
InChIKeyCQSNEUILEHSBJV-UHFFFAOYSA-N
XLogP5.90
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.69
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride?
The IUPAC name of N-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride (CID 90353056) is N-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride.
What is the SMILES notation for N-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride?
The canonical SMILES for N-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride is Cl.Fc1cc(F)c(Nc2nc(-c3cccnc3)nc3ccccc23)cc1Br.
What is the InChIKey of N-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride?
The InChIKey is CQSNEUILEHSBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF2N4.ClH/c20-13-8-17(15(22)9-14(13)21)25-19-12-5-1-2-6-16(12)24-18(26-19)11-4-3-7-23-10-11;/h1-10H,(H,24,25,26);1H.
What are the key properties of N-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride?
N-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride has a molecular weight of 449.69 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 90353056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).