4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine

C13H21N3S — CID 55225941

IUPAC4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine
SMILESCC1CCC(NCCSc2ccncn2)CC1
InChIInChI=1S/C13H21N3S/c1-11-2-4-12(5-3-11)15-8-9-17-13-6-7-14-10-16-13/h6-7,10-12,15H,2-5,8-9H2,1H3
InChIKeyXKMGPKFXAJEEBC-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.74
Rot. Bonds5

About 4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine

4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine (PubChem CID 55225941) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine
PubChem CID55225941
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine
SMILESCC1CCC(NCCSc2ccncn2)CC1
InChIInChI=1S/C13H21N3S/c1-11-2-4-12(5-3-11)15-8-9-17-13-6-7-14-10-16-13/h6-7,10-12,15H,2-5,8-9H2,1H3
InChIKeyXKMGPKFXAJEEBC-UHFFFAOYSA-N
XLogP2.74
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine?
The IUPAC name of 4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine (CID 55225941) is 4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine.
What is the SMILES notation for 4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine?
The canonical SMILES for 4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine is CC1CCC(NCCSc2ccncn2)CC1.
What is the InChIKey of 4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine?
The InChIKey is XKMGPKFXAJEEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-11-2-4-12(5-3-11)15-8-9-17-13-6-7-14-10-16-13/h6-7,10-12,15H,2-5,8-9H2,1H3.
What are the key properties of 4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine?
4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine has a molecular weight of 251.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)cyclohexan-1-amine is sourced from PubChem (CID 55225941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).