4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one

C8H13N3O2S — CID 136957189

IUPAC4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one
SMILESCS(=O)CCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C8H13N3O2S/c1-14(13)4-2-3-9-7-5-8(12)11-6-10-7/h5-6H,2-4H2,1H3,(H2,9,10,11,12)
InChIKeyRCDBIYYETQEFPX-UHFFFAOYSA-N
MW215.28 g/mol
LogP-0.05
Rot. Bonds5

About 4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one

4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one (PubChem CID 136957189) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one
PubChem CID136957189
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one
SMILESCS(=O)CCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C8H13N3O2S/c1-14(13)4-2-3-9-7-5-8(12)11-6-10-7/h5-6H,2-4H2,1H3,(H2,9,10,11,12)
InChIKeyRCDBIYYETQEFPX-UHFFFAOYSA-N
XLogP-0.05
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
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-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one (CID 136957189) is 4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one is CS(=O)CCCNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one?
The InChIKey is RCDBIYYETQEFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-14(13)4-2-3-9-7-5-8(12)11-6-10-7/h5-6H,2-4H2,1H3,(H2,9,10,11,12).
What are the key properties of 4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one?
4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one has a molecular weight of 215.28 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).