2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide

C9H10N4O2S — CID 135981384

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C9H10N4O2S/c1-2-3-11-8(15)5-16-9-12-6(10)4-7(14)13-9/h1,4H,3,5H2,(H,11,15)(H3,10,12,13,14)
InChIKeyLTDFXQTURKEATR-UHFFFAOYSA-N
MW238.27 g/mol
LogP-0.81
Rot. Bonds4

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide (PubChem CID 135981384) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide
PubChem CID135981384
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C9H10N4O2S/c1-2-3-11-8(15)5-16-9-12-6(10)4-7(14)13-9/h1,4H,3,5H2,(H,11,15)(H3,10,12,13,14)
InChIKeyLTDFXQTURKEATR-UHFFFAOYSA-N
XLogP-0.81
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide (CID 135981384) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide is C#CCNC(=O)CSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide?
The InChIKey is LTDFXQTURKEATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-2-3-11-8(15)5-16-9-12-6(10)4-7(14)13-9/h1,4H,3,5H2,(H,11,15)(H3,10,12,13,14).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide has a molecular weight of 238.27 g/mol, XLogP of -0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 135981384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).