2-(3-cyclohexyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

C13H18N2O3S — CID 28690345

IUPAC2-(3-cyclohexyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCc1[nH]c(=S)n(C2CCCCC2)c(=O)c1CC(=O)O
InChIInChI=1S/C13H18N2O3S/c1-8-10(7-11(16)17)12(18)15(13(19)14-8)9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,14,19)(H,16,17)
InChIKeyFIEJCBUKRYTOPT-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.35
Rot. Bonds3

About 2-(3-cyclohexyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

2-(3-cyclohexyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (PubChem CID 28690345) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-(3-cyclohexyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-cyclohexyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
PubChem CID28690345
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-(3-cyclohexyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCc1[nH]c(=S)n(C2CCCCC2)c(=O)c1CC(=O)O
InChIInChI=1S/C13H18N2O3S/c1-8-10(7-11(16)17)12(18)15(13(19)14-8)9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,14,19)(H,16,17)
InChIKeyFIEJCBUKRYTOPT-UHFFFAOYSA-N
XLogP2.35
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(3-cyclohexyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (CID 28690345) is 2-(3-cyclohexyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(3-cyclohexyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(3-cyclohexyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is Cc1[nH]c(=S)n(C2CCCCC2)c(=O)c1CC(=O)O.
What is the InChIKey of 2-(3-cyclohexyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is FIEJCBUKRYTOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-10(7-11(16)17)12(18)15(13(19)14-8)9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,14,19)(H,16,17).
What are the key properties of 2-(3-cyclohexyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
2-(3-cyclohexyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 282.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 28690345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).