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

C14H22BrN3S2 — CID 103346644

IUPAC5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidin-4-amine
SMILESCC1SCC(c2nc(N)c(Br)c(C(C)(C)C)n2)SC1C
InChIInChI=1S/C14H22BrN3S2/c1-7-8(2)20-9(6-19-7)13-17-11(14(3,4)5)10(15)12(16)18-13/h7-9H,6H2,1-5H3,(H2,16,17,18)
InChIKeyQWAZHCAVWHCSRM-UHFFFAOYSA-N
MW376.39 g/mol
LogP4.42
Rot. Bonds1

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

5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidin-4-amine (PubChem CID 103346644) has the molecular formula C14H22BrN3S2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidin-4-amine
PubChem CID103346644
Molecular FormulaC14H22BrN3S2
Molecular Weight376.39 g/mol
Exact Mass375.04
IUPAC Name5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidin-4-amine
SMILESCC1SCC(c2nc(N)c(Br)c(C(C)(C)C)n2)SC1C
InChIInChI=1S/C14H22BrN3S2/c1-7-8(2)20-9(6-19-7)13-17-11(14(3,4)5)10(15)12(16)18-13/h7-9H,6H2,1-5H3,(H2,16,17,18)
InChIKeyQWAZHCAVWHCSRM-UHFFFAOYSA-N
XLogP4.42
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine
CID 103346682
5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
CID 115388594
5-bromo-4-chloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-methylpyrimidine
CID 103344676
5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole
CID 103347020
5-bromo-6-tert-butyl-2-cyclobutylpyrimidin-4-amine
CID 66307600
5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-N,6-dimethylpyrimidin-4-amine
CID 103346631
10-(5,6-dimethyl-1,4-dithian-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 103346566
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103344481
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 103344504
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-5-methyl-N-propylpyrimidin-4-amine
CID 103346626
5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 103344457
5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103344433

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidin-4-amine (CID 103346644) is 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidin-4-amine is CC1SCC(c2nc(N)c(Br)c(C(C)(C)C)n2)SC1C.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidin-4-amine?
The InChIKey is QWAZHCAVWHCSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3S2/c1-7-8(2)20-9(6-19-7)13-17-11(14(3,4)5)10(15)12(16)18-13/h7-9H,6H2,1-5H3,(H2,16,17,18).
What are the key properties of 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidin-4-amine?
5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidin-4-amine has a molecular weight of 376.39 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 103346644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).