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

C13H19N3S — CID 55225940

IUPACN-(dicyclopropylmethyl)-2-pyrimidin-4-ylsulfanylethanamine
SMILESc1cc(SCCNC(C2CC2)C2CC2)ncn1
InChIInChI=1S/C13H19N3S/c1-2-10(1)13(11-3-4-11)15-7-8-17-12-5-6-14-9-16-12/h5-6,9-11,13,15H,1-4,7-8H2
InChIKeyIEOUYJRCVVHVGE-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.35
Rot. Bonds7

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

N-(dicyclopropylmethyl)-2-pyrimidin-4-ylsulfanylethanamine (PubChem CID 55225940) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is N-(dicyclopropylmethyl)-2-pyrimidin-4-ylsulfanylethanamine.

Molecular Properties

Compound NameN-(dicyclopropylmethyl)-2-pyrimidin-4-ylsulfanylethanamine
PubChem CID55225940
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC NameN-(dicyclopropylmethyl)-2-pyrimidin-4-ylsulfanylethanamine
SMILESc1cc(SCCNC(C2CC2)C2CC2)ncn1
InChIInChI=1S/C13H19N3S/c1-2-10(1)13(11-3-4-11)15-7-8-17-12-5-6-14-9-16-12/h5-6,9-11,13,15H,1-4,7-8H2
InChIKeyIEOUYJRCVVHVGE-UHFFFAOYSA-N
XLogP2.35
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.35
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-(dicyclopropylmethyl)-2-pyrimidin-4-ylsulfanylethanamine?
The IUPAC name of N-(dicyclopropylmethyl)-2-pyrimidin-4-ylsulfanylethanamine (CID 55225940) is N-(dicyclopropylmethyl)-2-pyrimidin-4-ylsulfanylethanamine.
What is the SMILES notation for N-(dicyclopropylmethyl)-2-pyrimidin-4-ylsulfanylethanamine?
The canonical SMILES for N-(dicyclopropylmethyl)-2-pyrimidin-4-ylsulfanylethanamine is c1cc(SCCNC(C2CC2)C2CC2)ncn1.
What is the InChIKey of N-(dicyclopropylmethyl)-2-pyrimidin-4-ylsulfanylethanamine?
The InChIKey is IEOUYJRCVVHVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-2-10(1)13(11-3-4-11)15-7-8-17-12-5-6-14-9-16-12/h5-6,9-11,13,15H,1-4,7-8H2.
What are the key properties of N-(dicyclopropylmethyl)-2-pyrimidin-4-ylsulfanylethanamine?
N-(dicyclopropylmethyl)-2-pyrimidin-4-ylsulfanylethanamine has a molecular weight of 249.38 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dicyclopropylmethyl)-2-pyrimidin-4-ylsulfanylethanamine is sourced from PubChem (CID 55225940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).