2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine

C8H6BrClN6S — CID 79072544

IUPAC2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine
SMILESNc1cc(N)nc(Sc2nc(Cl)ncc2Br)n1
InChIInChI=1S/C8H6BrClN6S/c9-3-2-13-7(10)16-6(3)17-8-14-4(11)1-5(12)15-8/h1-2H,(H4,11,12,14,15)
InChIKeySFUCIKQGGPOLQV-UHFFFAOYSA-N
MW333.60 g/mol
LogP2.00
Rot. Bonds2

About 2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine

2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine (PubChem CID 79072544) has the molecular formula C8H6BrClN6S and a molecular weight of 333.60 g/mol. Its IUPAC name is 2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine
PubChem CID79072544
Molecular FormulaC8H6BrClN6S
Molecular Weight333.60 g/mol
Exact Mass331.92
IUPAC Name2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine
SMILESNc1cc(N)nc(Sc2nc(Cl)ncc2Br)n1
InChIInChI=1S/C8H6BrClN6S/c9-3-2-13-7(10)16-6(3)17-8-14-4(11)1-5(12)15-8/h1-2H,(H4,11,12,14,15)
InChIKeySFUCIKQGGPOLQV-UHFFFAOYSA-N
XLogP2.00
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.60
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine (CID 79072544) is 2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine is Nc1cc(N)nc(Sc2nc(Cl)ncc2Br)n1.
What is the InChIKey of 2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine?
The InChIKey is SFUCIKQGGPOLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN6S/c9-3-2-13-7(10)16-6(3)17-8-14-4(11)1-5(12)15-8/h1-2H,(H4,11,12,14,15).
What are the key properties of 2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine?
2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine has a molecular weight of 333.60 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 79072544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).