5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine

C8H10BrN3S2 — CID 79965689

IUPAC5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine
SMILESNc1nc(C2CSCCS2)ncc1Br
InChIInChI=1S/C8H10BrN3S2/c9-5-3-11-8(12-7(5)10)6-4-13-1-2-14-6/h3,6H,1-2,4H2,(H2,10,11,12)
InChIKeyLMKNJVQJASXLAP-UHFFFAOYSA-N
MW292.23 g/mol
LogP2.34
Rot. Bonds1

About 5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine

5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine (PubChem CID 79965689) has the molecular formula C8H10BrN3S2 and a molecular weight of 292.23 g/mol. Its IUPAC name is 5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine
PubChem CID79965689
Molecular FormulaC8H10BrN3S2
Molecular Weight292.23 g/mol
Exact Mass290.95
IUPAC Name5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine
SMILESNc1nc(C2CSCCS2)ncc1Br
InChIInChI=1S/C8H10BrN3S2/c9-5-3-11-8(12-7(5)10)6-4-13-1-2-14-6/h3,6H,1-2,4H2,(H2,10,11,12)
InChIKeyLMKNJVQJASXLAP-UHFFFAOYSA-N
XLogP2.34
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine (CID 79965689) is 5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine is Nc1nc(C2CSCCS2)ncc1Br.
What is the InChIKey of 5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine?
The InChIKey is LMKNJVQJASXLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3S2/c9-5-3-11-8(12-7(5)10)6-4-13-1-2-14-6/h3,6H,1-2,4H2,(H2,10,11,12).
What are the key properties of 5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine?
5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine has a molecular weight of 292.23 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 79965689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).