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

C9H14N4OS — CID 136842317

IUPAC5-amino-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC=CCSCCNc1nc[nH]c(=O)c1N
InChIInChI=1S/C9H14N4OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h2,6H,1,3-5,10H2,(H2,11,12,13,14)
InChIKeyGKUKXHVBOAIATP-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.68
Rot. Bonds6

About 5-amino-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one

5-amino-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 136842317) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 5-amino-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID136842317
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name5-amino-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC=CCSCCNc1nc[nH]c(=O)c1N
InChIInChI=1S/C9H14N4OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h2,6H,1,3-5,10H2,(H2,11,12,13,14)
InChIKeyGKUKXHVBOAIATP-UHFFFAOYSA-N
XLogP0.68
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-amino-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one (CID 136842317) is 5-amino-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one is C=CCSCCNc1nc[nH]c(=O)c1N.
What is the InChIKey of 5-amino-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is GKUKXHVBOAIATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h2,6H,1,3-5,10H2,(H2,11,12,13,14).
What are the key properties of 5-amino-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
5-amino-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 226.30 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).