2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide

C12H13N5O3S — CID 2894155

IUPAC2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
SMILESCCC1C(=O)N=C(SCC(=O)Nc2ncccn2)NC1=O
InChIInChI=1S/C12H13N5O3S/c1-2-7-9(19)16-12(17-10(7)20)21-6-8(18)15-11-13-4-3-5-14-11/h3-5,7H,2,6H2,1H3,(H,13,14,15,18)(H,16,17,19,20)
InChIKeyWCCPBCGCCIHXKN-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.19
Rot. Bonds4

About 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide

2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (PubChem CID 2894155) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
PubChem CID2894155
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
SMILESCCC1C(=O)N=C(SCC(=O)Nc2ncccn2)NC1=O
InChIInChI=1S/C12H13N5O3S/c1-2-7-9(19)16-12(17-10(7)20)21-6-8(18)15-11-13-4-3-5-14-11/h3-5,7H,2,6H2,1H3,(H,13,14,15,18)(H,16,17,19,20)
InChIKeyWCCPBCGCCIHXKN-UHFFFAOYSA-N
XLogP0.19
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The IUPAC name of 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (CID 2894155) is 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide is CCC1C(=O)N=C(SCC(=O)Nc2ncccn2)NC1=O.
What is the InChIKey of 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The InChIKey is WCCPBCGCCIHXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-2-7-9(19)16-12(17-10(7)20)21-6-8(18)15-11-13-4-3-5-14-11/h3-5,7H,2,6H2,1H3,(H,13,14,15,18)(H,16,17,19,20).
What are the key properties of 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide has a molecular weight of 307.34 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 2894155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).