4-(5-bromopyrimidin-4-yl)sulfanylquinazoline

C12H7BrN4S — CID 66319173

IUPAC4-(5-bromopyrimidin-4-yl)sulfanylquinazoline
SMILESBrc1cncnc1Sc1ncnc2ccccc12
InChIInChI=1S/C12H7BrN4S/c13-9-5-14-6-16-12(9)18-11-8-3-1-2-4-10(8)15-7-17-11/h1-7H
InChIKeyJKUDHPMVDVIMME-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.33
Rot. Bonds2

About 4-(5-bromopyrimidin-4-yl)sulfanylquinazoline

4-(5-bromopyrimidin-4-yl)sulfanylquinazoline (PubChem CID 66319173) has the molecular formula C12H7BrN4S and a molecular weight of 319.19 g/mol. Its IUPAC name is 4-(5-bromopyrimidin-4-yl)sulfanylquinazoline.

Molecular Properties

Compound Name4-(5-bromopyrimidin-4-yl)sulfanylquinazoline
PubChem CID66319173
Molecular FormulaC12H7BrN4S
Molecular Weight319.19 g/mol
Exact Mass317.96
IUPAC Name4-(5-bromopyrimidin-4-yl)sulfanylquinazoline
SMILESBrc1cncnc1Sc1ncnc2ccccc12
InChIInChI=1S/C12H7BrN4S/c13-9-5-14-6-16-12(9)18-11-8-3-1-2-4-10(8)15-7-17-11/h1-7H
InChIKeyJKUDHPMVDVIMME-UHFFFAOYSA-N
XLogP3.33
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopyrimidin-4-yl)sulfanylquinazoline?
The IUPAC name of 4-(5-bromopyrimidin-4-yl)sulfanylquinazoline (CID 66319173) is 4-(5-bromopyrimidin-4-yl)sulfanylquinazoline.
What is the SMILES notation for 4-(5-bromopyrimidin-4-yl)sulfanylquinazoline?
The canonical SMILES for 4-(5-bromopyrimidin-4-yl)sulfanylquinazoline is Brc1cncnc1Sc1ncnc2ccccc12.
What is the InChIKey of 4-(5-bromopyrimidin-4-yl)sulfanylquinazoline?
The InChIKey is JKUDHPMVDVIMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4S/c13-9-5-14-6-16-12(9)18-11-8-3-1-2-4-10(8)15-7-17-11/h1-7H.
What are the key properties of 4-(5-bromopyrimidin-4-yl)sulfanylquinazoline?
4-(5-bromopyrimidin-4-yl)sulfanylquinazoline has a molecular weight of 319.19 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrimidin-4-yl)sulfanylquinazoline is sourced from PubChem (CID 66319173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).