2-(1-heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid

C13H20N2O3S — CID 55070731

IUPAC2-(1-heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid
SMILESCCCCCC(C)n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C13H20N2O3S/c1-3-4-5-6-10(2)15-8-7-11(16)14-13(15)19-9-12(17)18/h7-8,10H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyYYUYUMKUKVPZJW-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.56
Rot. Bonds8

About 2-(1-heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid

2-(1-heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid (PubChem CID 55070731) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(1-heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid
PubChem CID55070731
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-(1-heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid
SMILESCCCCCC(C)n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C13H20N2O3S/c1-3-4-5-6-10(2)15-8-7-11(16)14-13(15)19-9-12(17)18/h7-8,10H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyYYUYUMKUKVPZJW-UHFFFAOYSA-N
XLogP2.56
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid (CID 55070731) is 2-(1-heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid is CCCCCC(C)n1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-(1-heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid?
The InChIKey is YYUYUMKUKVPZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-4-5-6-10(2)15-8-7-11(16)14-13(15)19-9-12(17)18/h7-8,10H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of 2-(1-heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid?
2-(1-heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid has a molecular weight of 284.38 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 55070731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).