2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one

C10H15N3OS — CID 136842315

IUPAC2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC=CCSCCNc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C10H15N3OS/c1-3-5-15-6-4-11-9-7-10(14)13-8(2)12-9/h3,7H,1,4-6H2,2H3,(H2,11,12,13,14)
InChIKeyKHWJYXCXIJNOKU-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.41
Rot. Bonds6

About 2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one

2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 136842315) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID136842315
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC=CCSCCNc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C10H15N3OS/c1-3-5-15-6-4-11-9-7-10(14)13-8(2)12-9/h3,7H,1,4-6H2,2H3,(H2,11,12,13,14)
InChIKeyKHWJYXCXIJNOKU-UHFFFAOYSA-N
XLogP1.41
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one (CID 136842315) is 2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one is C=CCSCCNc1cc(=O)[nH]c(C)n1.
What is the InChIKey of 2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is KHWJYXCXIJNOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-3-5-15-6-4-11-9-7-10(14)13-8(2)12-9/h3,7H,1,4-6H2,2H3,(H2,11,12,13,14).
What are the key properties of 2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 225.32 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).