4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one

C9H15N3O2S — CID 136730536

IUPAC4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCCSCCCO)nc[nH]1
InChIInChI=1S/C9H15N3O2S/c13-3-1-4-15-5-2-10-8-6-9(14)12-7-11-8/h6-7,13H,1-5H2,(H2,10,11,12,14)
InChIKeyYFSOANACEUKIPC-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.30
Rot. Bonds7

About 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one

4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136730536) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136730536
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCCSCCCO)nc[nH]1
InChIInChI=1S/C9H15N3O2S/c13-3-1-4-15-5-2-10-8-6-9(14)12-7-11-8/h6-7,13H,1-5H2,(H2,10,11,12,14)
InChIKeyYFSOANACEUKIPC-UHFFFAOYSA-N
XLogP0.30
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one (CID 136730536) is 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one is O=c1cc(NCCSCCCO)nc[nH]1.
What is the InChIKey of 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is YFSOANACEUKIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c13-3-1-4-15-5-2-10-8-6-9(14)12-7-11-8/h6-7,13H,1-5H2,(H2,10,11,12,14).
What are the key properties of 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 229.30 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136730536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).