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

C13H18N4O2S — CID 135689531

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nc(N)cc(=O)[nH]1)C1=CCCC1
InChIInChI=1S/C13H18N4O2S/c1-2-17(9-5-3-4-6-9)12(19)8-20-13-15-10(14)7-11(18)16-13/h5,7H,2-4,6,8H2,1H3,(H3,14,15,16,18)
InChIKeyJNDATWQTLOLICL-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.36
Rot. Bonds5

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

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-ethylacetamide (PubChem CID 135689531) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-ethylacetamide
PubChem CID135689531
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nc(N)cc(=O)[nH]1)C1=CCCC1
InChIInChI=1S/C13H18N4O2S/c1-2-17(9-5-3-4-6-9)12(19)8-20-13-15-10(14)7-11(18)16-13/h5,7H,2-4,6,8H2,1H3,(H3,14,15,16,18)
InChIKeyJNDATWQTLOLICL-UHFFFAOYSA-N
XLogP1.36
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-ethylacetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-ethylacetamide (CID 135689531) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-ethylacetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-ethylacetamide is CCN(C(=O)CSc1nc(N)cc(=O)[nH]1)C1=CCCC1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-ethylacetamide?
The InChIKey is JNDATWQTLOLICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-2-17(9-5-3-4-6-9)12(19)8-20-13-15-10(14)7-11(18)16-13/h5,7H,2-4,6,8H2,1H3,(H3,14,15,16,18).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-ethylacetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-ethylacetamide has a molecular weight of 294.38 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 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-(cyclopenten-1-yl)-N-ethylacetamide is sourced from PubChem (CID 135689531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).