2-(tert-butylsulfanylmethyl)-6-propan-2-ylpyrimidin-4-amine

C12H21N3S — CID 65137813

IUPAC2-(tert-butylsulfanylmethyl)-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(N)nc(CSC(C)(C)C)n1
InChIInChI=1S/C12H21N3S/c1-8(2)9-6-10(13)15-11(14-9)7-16-12(3,4)5/h6,8H,7H2,1-5H3,(H2,13,14,15)
InChIKeyNJEOINXQNBFXQH-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.21
Rot. Bonds3

About 2-(tert-butylsulfanylmethyl)-6-propan-2-ylpyrimidin-4-amine

2-(tert-butylsulfanylmethyl)-6-propan-2-ylpyrimidin-4-amine (PubChem CID 65137813) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-6-propan-2-ylpyrimidin-4-amine
PubChem CID65137813
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name2-(tert-butylsulfanylmethyl)-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(N)nc(CSC(C)(C)C)n1
InChIInChI=1S/C12H21N3S/c1-8(2)9-6-10(13)15-11(14-9)7-16-12(3,4)5/h6,8H,7H2,1-5H3,(H2,13,14,15)
InChIKeyNJEOINXQNBFXQH-UHFFFAOYSA-N
XLogP3.21
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-6-propan-2-ylpyrimidin-4-amine (CID 65137813) is 2-(tert-butylsulfanylmethyl)-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-6-propan-2-ylpyrimidin-4-amine is CC(C)c1cc(N)nc(CSC(C)(C)C)n1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is NJEOINXQNBFXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-8(2)9-6-10(13)15-11(14-9)7-16-12(3,4)5/h6,8H,7H2,1-5H3,(H2,13,14,15).
What are the key properties of 2-(tert-butylsulfanylmethyl)-6-propan-2-ylpyrimidin-4-amine?
2-(tert-butylsulfanylmethyl)-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 239.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 65137813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).