2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetic acid

C12H18N2O3S — CID 135449608

IUPAC2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetic acid
SMILESCCCCCSc1nc(C)c(CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C12H18N2O3S/c1-3-4-5-6-18-12-13-8(2)9(7-10(15)16)11(17)14-12/h3-7H2,1-2H3,(H,15,16)(H,13,14,17)
InChIKeyVJXGENSXDGAAOA-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.99
Rot. Bonds7

About 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetic acid

2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetic acid (PubChem CID 135449608) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetic acid
PubChem CID135449608
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetic acid
SMILESCCCCCSc1nc(C)c(CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C12H18N2O3S/c1-3-4-5-6-18-12-13-8(2)9(7-10(15)16)11(17)14-12/h3-7H2,1-2H3,(H,15,16)(H,13,14,17)
InChIKeyVJXGENSXDGAAOA-UHFFFAOYSA-N
XLogP1.99
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetic acid (CID 135449608) is 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetic acid is CCCCCSc1nc(C)c(CC(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is VJXGENSXDGAAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-4-5-6-18-12-13-8(2)9(7-10(15)16)11(17)14-12/h3-7H2,1-2H3,(H,15,16)(H,13,14,17).
What are the key properties of 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetic acid?
2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 270.35 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 135449608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).