5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine

C14H22BrN3S2 — CID 103346682

IUPAC5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine
SMILESCC(C)Cc1nc(C2CSC(C)C(C)S2)nc(N)c1Br
InChIInChI=1S/C14H22BrN3S2/c1-7(2)5-10-12(15)13(16)18-14(17-10)11-6-19-8(3)9(4)20-11/h7-9,11H,5-6H2,1-4H3,(H2,16,17,18)
InChIKeyXKWNHUYSCQNRTO-UHFFFAOYSA-N
MW376.39 g/mol
LogP4.32
Rot. Bonds3

About 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine

5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine (PubChem CID 103346682) has the molecular formula C14H22BrN3S2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine
PubChem CID103346682
Molecular FormulaC14H22BrN3S2
Molecular Weight376.39 g/mol
Exact Mass375.04
IUPAC Name5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine
SMILESCC(C)Cc1nc(C2CSC(C)C(C)S2)nc(N)c1Br
InChIInChI=1S/C14H22BrN3S2/c1-7(2)5-10-12(15)13(16)18-14(17-10)11-6-19-8(3)9(4)20-11/h7-9,11H,5-6H2,1-4H3,(H2,16,17,18)
InChIKeyXKWNHUYSCQNRTO-UHFFFAOYSA-N
XLogP4.32
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine (CID 103346682) is 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine is CC(C)Cc1nc(C2CSC(C)C(C)S2)nc(N)c1Br.
What is the InChIKey of 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine?
The InChIKey is XKWNHUYSCQNRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3S2/c1-7(2)5-10-12(15)13(16)18-14(17-10)11-6-19-8(3)9(4)20-11/h7-9,11H,5-6H2,1-4H3,(H2,16,17,18).
What are the key properties of 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine?
5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine has a molecular weight of 376.39 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine is sourced from PubChem (CID 103346682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).