5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine

C13H20BrN3S2 — CID 115388607

IUPAC5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
SMILESCCNc1nc(C2SCCSC2C)nc(CC)c1Br
InChIInChI=1S/C13H20BrN3S2/c1-4-9-10(14)12(15-5-2)17-13(16-9)11-8(3)18-6-7-19-11/h8,11H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyWVSUEHYQRUFOTK-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.14
Rot. Bonds4

About 5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine

5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine (PubChem CID 115388607) has the molecular formula C13H20BrN3S2 and a molecular weight of 362.36 g/mol. Its IUPAC name is 5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
PubChem CID115388607
Molecular FormulaC13H20BrN3S2
Molecular Weight362.36 g/mol
Exact Mass361.03
IUPAC Name5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
SMILESCCNc1nc(C2SCCSC2C)nc(CC)c1Br
InChIInChI=1S/C13H20BrN3S2/c1-4-9-10(14)12(15-5-2)17-13(16-9)11-8(3)18-6-7-19-11/h8,11H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyWVSUEHYQRUFOTK-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,5-diethyl-6-methyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
CID 115388492
N-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
CID 115388640
5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine
CID 80611219
5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine
CID 115388571
5-bromo-6-ethyl-2-(4-methylcyclohexyl)-N-propylpyrimidin-4-amine
CID 66300830
5-bromo-N-ethyl-2-(3-methylcyclopentyl)-6-propylpyrimidin-4-amine
CID 66305161
5-bromo-N-ethyl-6-(methoxymethyl)-2-(2-methylcyclopropyl)pyrimidin-4-amine
CID 66299977
5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
CID 115388594
5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine
CID 80610588
2-(3-methyl-1,4-dithian-2-yl)-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 115388521
5-iodo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 115388629
5-bromo-2-cyclooctyl-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine
CID 80610799

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine (CID 115388607) is 5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine is CCNc1nc(C2SCCSC2C)nc(CC)c1Br.
What is the InChIKey of 5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine?
The InChIKey is WVSUEHYQRUFOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3S2/c1-4-9-10(14)12(15-5-2)17-13(16-9)11-8(3)18-6-7-19-11/h8,11H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of 5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine?
5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine has a molecular weight of 362.36 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 115388607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).