5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine

C13H20BrN3S2 — CID 115388571

IUPAC5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine
SMILESCCNc1nc(C2SCCSC2CC)nc(C)c1Br
InChIInChI=1S/C13H20BrN3S2/c1-4-9-11(19-7-6-18-9)13-16-8(3)10(14)12(17-13)15-5-2/h9,11H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyOCIPDDSTJPKTEC-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.28
Rot. Bonds4

About 5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine

5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine (PubChem CID 115388571) has the molecular formula C13H20BrN3S2 and a molecular weight of 362.36 g/mol. Its IUPAC name is 5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine
PubChem CID115388571
Molecular FormulaC13H20BrN3S2
Molecular Weight362.36 g/mol
Exact Mass361.03
IUPAC Name5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine
SMILESCCNc1nc(C2SCCSC2CC)nc(C)c1Br
InChIInChI=1S/C13H20BrN3S2/c1-4-9-11(19-7-6-18-9)13-16-8(3)10(14)12(17-13)15-5-2/h9,11H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyOCIPDDSTJPKTEC-UHFFFAOYSA-N
XLogP4.28
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethyl-1,4-dithian-2-yl)-N,5,6-trimethylpyrimidin-4-amine
CID 115388526
5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
CID 115388607
N,5-diethyl-6-methyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
CID 115388492
2-(3-ethyl-1,4-dithian-2-yl)-5-fluoro-6-methylpyrimidin-4-amine
CID 113299823
5-bromo-N-ethyl-6-methyl-2-(oxan-4-yl)pyrimidin-4-amine
CID 66306278
2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propan-1-amine
CID 115388859
N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)pyrimidin-4-amine
CID 115388534
N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine
CID 115388674
2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 115388303
5-bromo-N-ethyl-6-methyl-2-(oxan-3-yl)pyrimidin-4-amine
CID 66307264
2-(3-ethyl-1,4-dithian-2-yl)-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 115388443
[2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-yl]methanamine
CID 113299858

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine?
The IUPAC name of 5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine (CID 115388571) is 5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine is CCNc1nc(C2SCCSC2CC)nc(C)c1Br.
What is the InChIKey of 5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine?
The InChIKey is OCIPDDSTJPKTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3S2/c1-4-9-11(19-7-6-18-9)13-16-8(3)10(14)12(17-13)15-5-2/h9,11H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of 5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine?
5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine has a molecular weight of 362.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 115388571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).