2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine

C13H22N4S — CID 114238687

IUPAC2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine
SMILESCCc1nc(N)cc(N2CCCC(SC)CC2)n1
InChIInChI=1S/C13H22N4S/c1-3-12-15-11(14)9-13(16-12)17-7-4-5-10(18-2)6-8-17/h9-10H,3-8H2,1-2H3,(H2,14,15,16)
InChIKeyNZMAKXLEAUOOCJ-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.34
Rot. Bonds3

About 2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine

2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine (PubChem CID 114238687) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine
PubChem CID114238687
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine
SMILESCCc1nc(N)cc(N2CCCC(SC)CC2)n1
InChIInChI=1S/C13H22N4S/c1-3-12-15-11(14)9-13(16-12)17-7-4-5-10(18-2)6-8-17/h9-10H,3-8H2,1-2H3,(H2,14,15,16)
InChIKeyNZMAKXLEAUOOCJ-UHFFFAOYSA-N
XLogP2.34
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine?
The IUPAC name of 2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine (CID 114238687) is 2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine?
The canonical SMILES for 2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine is CCc1nc(N)cc(N2CCCC(SC)CC2)n1.
What is the InChIKey of 2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine?
The InChIKey is NZMAKXLEAUOOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-3-12-15-11(14)9-13(16-12)17-7-4-5-10(18-2)6-8-17/h9-10H,3-8H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine?
2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine has a molecular weight of 266.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(4-methylsulfanylazepan-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 114238687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).