6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine

C13H22ClN3S — CID 114004374

IUPAC6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCCCCC(CC)CNc1cc(Cl)nc(SC)n1
InChIInChI=1S/C13H22ClN3S/c1-4-6-7-10(5-2)9-15-12-8-11(14)16-13(17-12)18-3/h8,10H,4-7,9H2,1-3H3,(H,15,16,17)
InChIKeyJIXPCUXIHZQTEW-UHFFFAOYSA-N
MW287.86 g/mol
LogP4.48
Rot. Bonds8

About 6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine

6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 114004374) has the molecular formula C13H22ClN3S and a molecular weight of 287.86 g/mol. Its IUPAC name is 6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine
PubChem CID114004374
Molecular FormulaC13H22ClN3S
Molecular Weight287.86 g/mol
Exact Mass287.12
IUPAC Name6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCCCCC(CC)CNc1cc(Cl)nc(SC)n1
InChIInChI=1S/C13H22ClN3S/c1-4-6-7-10(5-2)9-15-12-8-11(14)16-13(17-12)18-3/h8,10H,4-7,9H2,1-3H3,(H,15,16,17)
InChIKeyJIXPCUXIHZQTEW-UHFFFAOYSA-N
XLogP4.48
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-methoxypropan-2-ol
CID 80547085
2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol
CID 80545491
5-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylpentan-1-ol
CID 106162555
2-N-(2-ethylhexyl)-6-N-methylpyrazine-2,6-diamine
CID 114004493
2-N-(2-ethylhexyl)pyrazine-2,5-diamine
CID 107818873
3-[[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]methyl]pentan-1-ol
CID 80951466
4-N-[(2R)-2-ethylhexyl]-6-N-methylpyrimidine-4,6-diamine
CID 129414271
N-(2-ethylhexyl)-2,6-diphenylpyrimidin-4-amine
CID 59340718
6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine
CID 80547154
4-(chloromethyl)-N-(2-ethylhexyl)aniline
CID 65026136
N-(2-ethylhexyl)-6-methyl-2-phenylpyrimidin-4-amine
CID 59340643
6-chloro-N-(2-cyclopropylethyl)-2-methylsulfanylpyrimidin-4-amine
CID 80547230

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine (CID 114004374) is 6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine is CCCCC(CC)CNc1cc(Cl)nc(SC)n1.
What is the InChIKey of 6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is JIXPCUXIHZQTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3S/c1-4-6-7-10(5-2)9-15-12-8-11(14)16-13(17-12)18-3/h8,10H,4-7,9H2,1-3H3,(H,15,16,17).
What are the key properties of 6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine?
6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 287.86 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 114004374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).