5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one

C10H13N3O2S — CID 136842326

IUPAC5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC#CCSCCNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C10H13N3O2S/c1-3-5-16-6-4-11-9-8(15-2)10(14)13-7-12-9/h1,7H,4-6H2,2H3,(H2,11,12,13,14)
InChIKeyCUGLPPVGDWPJST-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.56
Rot. Bonds6

About 5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one

5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 136842326) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID136842326
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC#CCSCCNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C10H13N3O2S/c1-3-5-16-6-4-11-9-8(15-2)10(14)13-7-12-9/h1,7H,4-6H2,2H3,(H2,11,12,13,14)
InChIKeyCUGLPPVGDWPJST-UHFFFAOYSA-N
XLogP0.56
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one (CID 136842326) is 5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one is C#CCSCCNc1nc[nH]c(=O)c1OC.
What is the InChIKey of 5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is CUGLPPVGDWPJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-3-5-16-6-4-11-9-8(15-2)10(14)13-7-12-9/h1,7H,4-6H2,2H3,(H2,11,12,13,14).
What are the key properties of 5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 239.30 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).