4-[(3-bromo-2-pyridinyl)sulfanyl]quinazolin-7-amine

C13H9BrN4S — CID 65336287

IUPAC4-[(3-bromo-2-pyridinyl)sulfanyl]quinazolin-7-amine
SMILESNc1ccc2c(Sc3ncccc3Br)ncnc2c1
InChIInChI=1S/C13H9BrN4S/c14-10-2-1-5-16-13(10)19-12-9-4-3-8(15)6-11(9)17-7-18-12/h1-7H,15H2
InChIKeyNEHJJLVYRNZCAC-UHFFFAOYSA-N
MW333.21 g/mol
LogP3.52
Rot. Bonds2

About 4-[(3-bromo-2-pyridinyl)sulfanyl]quinazolin-7-amine

4-[(3-bromo-2-pyridinyl)sulfanyl]quinazolin-7-amine (PubChem CID 65336287) has the molecular formula C13H9BrN4S and a molecular weight of 333.21 g/mol. Its IUPAC name is 4-[(3-bromo-2-pyridinyl)sulfanyl]quinazolin-7-amine.

Molecular Properties

Compound Name4-[(3-bromo-2-pyridinyl)sulfanyl]quinazolin-7-amine
PubChem CID65336287
Molecular FormulaC13H9BrN4S
Molecular Weight333.21 g/mol
Exact Mass331.97
IUPAC Name4-[(3-bromo-2-pyridinyl)sulfanyl]quinazolin-7-amine
SMILESNc1ccc2c(Sc3ncccc3Br)ncnc2c1
InChIInChI=1S/C13H9BrN4S/c14-10-2-1-5-16-13(10)19-12-9-4-3-8(15)6-11(9)17-7-18-12/h1-7H,15H2
InChIKeyNEHJJLVYRNZCAC-UHFFFAOYSA-N
XLogP3.52
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanyl]quinazolin-7-amine?
The IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanyl]quinazolin-7-amine (CID 65336287) is 4-[(3-bromo-2-pyridinyl)sulfanyl]quinazolin-7-amine.
What is the SMILES notation for 4-[(3-bromo-2-pyridinyl)sulfanyl]quinazolin-7-amine?
The canonical SMILES for 4-[(3-bromo-2-pyridinyl)sulfanyl]quinazolin-7-amine is Nc1ccc2c(Sc3ncccc3Br)ncnc2c1.
What is the InChIKey of 4-[(3-bromo-2-pyridinyl)sulfanyl]quinazolin-7-amine?
The InChIKey is NEHJJLVYRNZCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4S/c14-10-2-1-5-16-13(10)19-12-9-4-3-8(15)6-11(9)17-7-18-12/h1-7H,15H2.
What are the key properties of 4-[(3-bromo-2-pyridinyl)sulfanyl]quinazolin-7-amine?
4-[(3-bromo-2-pyridinyl)sulfanyl]quinazolin-7-amine has a molecular weight of 333.21 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-pyridinyl)sulfanyl]quinazolin-7-amine is sourced from PubChem (CID 65336287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).