N-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide

C11H19N5OS — CID 53321607

IUPACN-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide
SMILESCCC(=O)NCCNc1cc(NCCS)ncn1
InChIInChI=1S/C11H19N5OS/c1-2-11(17)14-4-3-12-9-7-10(13-5-6-18)16-8-15-9/h7-8,18H,2-6H2,1H3,(H,14,17)(H2,12,13,15,16)
InChIKeyMXLYIGOSAJROJY-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.76
Rot. Bonds8

About N-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide

N-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide (PubChem CID 53321607) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide
PubChem CID53321607
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC NameN-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide
SMILESCCC(=O)NCCNc1cc(NCCS)ncn1
InChIInChI=1S/C11H19N5OS/c1-2-11(17)14-4-3-12-9-7-10(13-5-6-18)16-8-15-9/h7-8,18H,2-6H2,1H3,(H,14,17)(H2,12,13,15,16)
InChIKeyMXLYIGOSAJROJY-UHFFFAOYSA-N
XLogP0.76
TPSA78.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide?
The IUPAC name of N-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide (CID 53321607) is N-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide.
What is the SMILES notation for N-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide?
The canonical SMILES for N-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide is CCC(=O)NCCNc1cc(NCCS)ncn1.
What is the InChIKey of N-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide?
The InChIKey is MXLYIGOSAJROJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-2-11(17)14-4-3-12-9-7-10(13-5-6-18)16-8-15-9/h7-8,18H,2-6H2,1H3,(H,14,17)(H2,12,13,15,16).
What are the key properties of N-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide?
N-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide has a molecular weight of 269.37 g/mol, XLogP of 0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide is sourced from PubChem (CID 53321607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).