2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-pyrimidin-2-ylacetamide

C13H14N6O2S — CID 5086854

IUPAC2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-pyrimidin-2-ylacetamide
SMILESC=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ncccn1
InChIInChI=1S/C13H14N6O2S/c1-2-6-19-9(14)7-10(20)18-13(19)22-8-11(21)17-12-15-4-3-5-16-12/h2-5,7H,1,6,8,14H2,(H,15,16,17,21)
InChIKeyVACALKLKFQTYDM-UHFFFAOYSA-N
MW318.36 g/mol
LogP0.53
Rot. Bonds6

About 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-pyrimidin-2-ylacetamide

2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-pyrimidin-2-ylacetamide (PubChem CID 5086854) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-pyrimidin-2-ylacetamide
PubChem CID5086854
Molecular FormulaC13H14N6O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-pyrimidin-2-ylacetamide
SMILESC=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ncccn1
InChIInChI=1S/C13H14N6O2S/c1-2-6-19-9(14)7-10(20)18-13(19)22-8-11(21)17-12-15-4-3-5-16-12/h2-5,7H,1,6,8,14H2,(H,15,16,17,21)
InChIKeyVACALKLKFQTYDM-UHFFFAOYSA-N
XLogP0.53
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-pyrimidin-2-ylacetamide?
The IUPAC name of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-pyrimidin-2-ylacetamide (CID 5086854) is 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-pyrimidin-2-ylacetamide is C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ncccn1.
What is the InChIKey of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-pyrimidin-2-ylacetamide?
The InChIKey is VACALKLKFQTYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2S/c1-2-6-19-9(14)7-10(20)18-13(19)22-8-11(21)17-12-15-4-3-5-16-12/h2-5,7H,1,6,8,14H2,(H,15,16,17,21).
What are the key properties of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-pyrimidin-2-ylacetamide?
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-pyrimidin-2-ylacetamide has a molecular weight of 318.36 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 5086854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).