2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine

C12H19N3S2 — CID 115388842

IUPAC2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine
SMILESCCC1SCCSC1c1nccc(CCN)n1
InChIInChI=1S/C12H19N3S2/c1-2-10-11(17-8-7-16-10)12-14-6-4-9(15-12)3-5-13/h4,6,10-11H,2-3,5,7-8,13H2,1H3
InChIKeyJKBXRJOOCAGVJO-UHFFFAOYSA-N
MW269.44 g/mol
LogP2.28
Rot. Bonds4

About 2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine

2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine (PubChem CID 115388842) has the molecular formula C12H19N3S2 and a molecular weight of 269.44 g/mol. Its IUPAC name is 2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine
PubChem CID115388842
Molecular FormulaC12H19N3S2
Molecular Weight269.44 g/mol
Exact Mass269.10
IUPAC Name2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine
SMILESCCC1SCCSC1c1nccc(CCN)n1
InChIInChI=1S/C12H19N3S2/c1-2-10-11(17-8-7-16-10)12-14-6-4-9(15-12)3-5-13/h4,6,10-11H,2-3,5,7-8,13H2,1H3
InChIKeyJKBXRJOOCAGVJO-UHFFFAOYSA-N
XLogP2.28
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine?
The IUPAC name of 2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine (CID 115388842) is 2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine.
What is the SMILES notation for 2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine?
The canonical SMILES for 2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine is CCC1SCCSC1c1nccc(CCN)n1.
What is the InChIKey of 2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine?
The InChIKey is JKBXRJOOCAGVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S2/c1-2-10-11(17-8-7-16-10)12-14-6-4-9(15-12)3-5-13/h4,6,10-11H,2-3,5,7-8,13H2,1H3.
What are the key properties of 2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine?
2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine has a molecular weight of 269.44 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine is sourced from PubChem (CID 115388842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).