5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine

C12H20BrN3S — CID 66299727

IUPAC5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(CSC)nc(C(C)C)c1Br
InChIInChI=1S/C12H20BrN3S/c1-5-6-14-12-10(13)11(8(2)3)15-9(16-12)7-17-4/h8H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyNAKKOTRGQNMOCG-UHFFFAOYSA-N
MW318.28 g/mol
LogP4.05
Rot. Bonds6

About 5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine

5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine (PubChem CID 66299727) has the molecular formula C12H20BrN3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
PubChem CID66299727
Molecular FormulaC12H20BrN3S
Molecular Weight318.28 g/mol
Exact Mass317.06
IUPAC Name5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(CSC)nc(C(C)C)c1Br
InChIInChI=1S/C12H20BrN3S/c1-5-6-14-12-10(13)11(8(2)3)15-9(16-12)7-17-4/h8H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyNAKKOTRGQNMOCG-UHFFFAOYSA-N
XLogP4.05
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-6-cyclopropyl-2-(methylsulfanylmethyl)-N-propylpyrimidin-4-amine
CID 66302144
5-bromo-2-butan-2-yl-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66299335
5-bromo-2-cyclopropyl-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66299922
5-bromo-2-(2,5-dimethylthiophen-3-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66297751
5-bromo-N-ethyl-2-(2-methylpropyl)-6-propan-2-ylpyrimidin-4-amine
CID 66300310
5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66300696
2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66298547
5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66300318
5-bromo-2-(5-fluoro-2-pyridinyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 79713731
5-bromo-2-(furan-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66298546
5-bromo-N-ethyl-6-propan-2-yl-2-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 66298932
5-bromo-2-(5-ethylthiophen-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66297560

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine (CID 66299727) is 5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine is CCCNc1nc(CSC)nc(C(C)C)c1Br.
What is the InChIKey of 5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine?
The InChIKey is NAKKOTRGQNMOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S/c1-5-6-14-12-10(13)11(8(2)3)15-9(16-12)7-17-4/h8H,5-7H2,1-4H3,(H,14,15,16).
What are the key properties of 5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine?
5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine has a molecular weight of 318.28 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 66299727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).