2-(2-ethylcyclohexyl)sulfanylpyrimidine-4,6-diamine

C12H20N4S — CID 55251365

IUPAC2-(2-ethylcyclohexyl)sulfanylpyrimidine-4,6-diamine
SMILESCCC1CCCCC1Sc1nc(N)cc(N)n1
InChIInChI=1S/C12H20N4S/c1-2-8-5-3-4-6-9(8)17-12-15-10(13)7-11(14)16-12/h7-9H,2-6H2,1H3,(H4,13,14,15,16)
InChIKeyHQRBRHRTXFHEPO-UHFFFAOYSA-N
MW252.39 g/mol
LogP2.70
Rot. Bonds3

About 2-(2-ethylcyclohexyl)sulfanylpyrimidine-4,6-diamine

2-(2-ethylcyclohexyl)sulfanylpyrimidine-4,6-diamine (PubChem CID 55251365) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 2-(2-ethylcyclohexyl)sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(2-ethylcyclohexyl)sulfanylpyrimidine-4,6-diamine
PubChem CID55251365
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name2-(2-ethylcyclohexyl)sulfanylpyrimidine-4,6-diamine
SMILESCCC1CCCCC1Sc1nc(N)cc(N)n1
InChIInChI=1S/C12H20N4S/c1-2-8-5-3-4-6-9(8)17-12-15-10(13)7-11(14)16-12/h7-9H,2-6H2,1H3,(H4,13,14,15,16)
InChIKeyHQRBRHRTXFHEPO-UHFFFAOYSA-N
XLogP2.70
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylcyclohexyl)sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-(2-ethylcyclohexyl)sulfanylpyrimidine-4,6-diamine (CID 55251365) is 2-(2-ethylcyclohexyl)sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-(2-ethylcyclohexyl)sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-(2-ethylcyclohexyl)sulfanylpyrimidine-4,6-diamine is CCC1CCCCC1Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-(2-ethylcyclohexyl)sulfanylpyrimidine-4,6-diamine?
The InChIKey is HQRBRHRTXFHEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-2-8-5-3-4-6-9(8)17-12-15-10(13)7-11(14)16-12/h7-9H,2-6H2,1H3,(H4,13,14,15,16).
What are the key properties of 2-(2-ethylcyclohexyl)sulfanylpyrimidine-4,6-diamine?
2-(2-ethylcyclohexyl)sulfanylpyrimidine-4,6-diamine has a molecular weight of 252.39 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylcyclohexyl)sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 55251365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).