5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine

C13H22BrN3S — CID 66300696

IUPAC5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(CSC(C)(C)C)nc(C(C)C)c1Br
InChIInChI=1S/C13H22BrN3S/c1-8(2)11-10(14)12(15-6)17-9(16-11)7-18-13(3,4)5/h8H,7H2,1-6H3,(H,15,16,17)
InChIKeyOOBCJUDZUNRKAC-UHFFFAOYSA-N
MW332.31 g/mol
LogP4.44
Rot. Bonds4

About 5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine

5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine (PubChem CID 66300696) has the molecular formula C13H22BrN3S and a molecular weight of 332.31 g/mol. Its IUPAC name is 5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine
PubChem CID66300696
Molecular FormulaC13H22BrN3S
Molecular Weight332.31 g/mol
Exact Mass331.07
IUPAC Name5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(CSC(C)(C)C)nc(C(C)C)c1Br
InChIInChI=1S/C13H22BrN3S/c1-8(2)11-10(14)12(15-6)17-9(16-11)7-18-13(3,4)5/h8H,7H2,1-6H3,(H,15,16,17)
InChIKeyOOBCJUDZUNRKAC-UHFFFAOYSA-N
XLogP4.44
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-methyl-2-(3-methylbutyl)-6-propan-2-ylpyrimidin-4-amine
CID 66300692
5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66301089
5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66299315
5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66299727
5-bromo-2-[2-(diethylamino)ethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66301085
5-bromo-2-[(2-methoxyphenyl)methyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66299705
5-bromo-N-ethyl-2-(2-methylpropyl)-6-propan-2-ylpyrimidin-4-amine
CID 66300310
2-(tert-butylsulfanylmethyl)-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 55045128
2-ethyl-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66300921
5-bromo-N-ethyl-6-propan-2-yl-2-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 66298932
2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66298176
5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
CID 103476295

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine (CID 66300696) is 5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine is CNc1nc(CSC(C)(C)C)nc(C(C)C)c1Br.
What is the InChIKey of 5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is OOBCJUDZUNRKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3S/c1-8(2)11-10(14)12(15-6)17-9(16-11)7-18-13(3,4)5/h8H,7H2,1-6H3,(H,15,16,17).
What are the key properties of 5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine?
5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 332.31 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 66300696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).