N-(cyclohexylmethyl)-2-pyrimidin-4-ylsulfanylethanamine

C13H21N3S — CID 55226521

IUPACN-(cyclohexylmethyl)-2-pyrimidin-4-ylsulfanylethanamine
SMILESc1cc(SCCNCC2CCCCC2)ncn1
InChIInChI=1S/C13H21N3S/c1-2-4-12(5-3-1)10-14-8-9-17-13-6-7-15-11-16-13/h6-7,11-12,14H,1-5,8-10H2
InChIKeyCSQIAMGQZUTYCY-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.74
Rot. Bonds6

About N-(cyclohexylmethyl)-2-pyrimidin-4-ylsulfanylethanamine

N-(cyclohexylmethyl)-2-pyrimidin-4-ylsulfanylethanamine (PubChem CID 55226521) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-pyrimidin-4-ylsulfanylethanamine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-pyrimidin-4-ylsulfanylethanamine
PubChem CID55226521
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC NameN-(cyclohexylmethyl)-2-pyrimidin-4-ylsulfanylethanamine
SMILESc1cc(SCCNCC2CCCCC2)ncn1
InChIInChI=1S/C13H21N3S/c1-2-4-12(5-3-1)10-14-8-9-17-13-6-7-15-11-16-13/h6-7,11-12,14H,1-5,8-10H2
InChIKeyCSQIAMGQZUTYCY-UHFFFAOYSA-N
XLogP2.74
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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 N-(cyclohexylmethyl)-2-pyrimidin-4-ylsulfanylethanamine?
The IUPAC name of N-(cyclohexylmethyl)-2-pyrimidin-4-ylsulfanylethanamine (CID 55226521) is N-(cyclohexylmethyl)-2-pyrimidin-4-ylsulfanylethanamine.
What is the SMILES notation for N-(cyclohexylmethyl)-2-pyrimidin-4-ylsulfanylethanamine?
The canonical SMILES for N-(cyclohexylmethyl)-2-pyrimidin-4-ylsulfanylethanamine is c1cc(SCCNCC2CCCCC2)ncn1.
What is the InChIKey of N-(cyclohexylmethyl)-2-pyrimidin-4-ylsulfanylethanamine?
The InChIKey is CSQIAMGQZUTYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-2-4-12(5-3-1)10-14-8-9-17-13-6-7-15-11-16-13/h6-7,11-12,14H,1-5,8-10H2.
What are the key properties of N-(cyclohexylmethyl)-2-pyrimidin-4-ylsulfanylethanamine?
N-(cyclohexylmethyl)-2-pyrimidin-4-ylsulfanylethanamine has a molecular weight of 251.40 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-pyrimidin-4-ylsulfanylethanamine is sourced from PubChem (CID 55226521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).