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

C13H20BrN3S2 — CID 115388594

IUPAC5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
SMILESCC1SCCSC1c1nc(N)c(Br)c(C(C)(C)C)n1
InChIInChI=1S/C13H20BrN3S2/c1-7-9(19-6-5-18-7)12-16-10(13(2,3)4)8(14)11(15)17-12/h7,9H,5-6H2,1-4H3,(H2,15,16,17)
InChIKeyHLMOVBALXVTKFR-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.03
Rot. Bonds1

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

5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine (PubChem CID 115388594) has the molecular formula C13H20BrN3S2 and a molecular weight of 362.36 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
PubChem CID115388594
Molecular FormulaC13H20BrN3S2
Molecular Weight362.36 g/mol
Exact Mass361.03
IUPAC Name5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
SMILESCC1SCCSC1c1nc(N)c(Br)c(C(C)(C)C)n1
InChIInChI=1S/C13H20BrN3S2/c1-7-9(19-6-5-18-7)12-16-10(13(2,3)4)8(14)11(15)17-12/h7,9H,5-6H2,1-4H3,(H2,15,16,17)
InChIKeyHLMOVBALXVTKFR-UHFFFAOYSA-N
XLogP4.03
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine (CID 115388594) is 5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine is CC1SCCSC1c1nc(N)c(Br)c(C(C)(C)C)n1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine?
The InChIKey is HLMOVBALXVTKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3S2/c1-7-9(19-6-5-18-7)12-16-10(13(2,3)4)8(14)11(15)17-12/h7,9H,5-6H2,1-4H3,(H2,15,16,17).
What are the key properties of 5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine?
5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine has a molecular weight of 362.36 g/mol, XLogP of 4.03, 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-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 115388594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).