6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid

C18H22N2O4S — CID 135541952

IUPAC6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
SMILESCOC(c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)O)n1
InChIInChI=1S/C18H22N2O4S/c1-24-17(13-8-4-2-5-9-13)14-12-15(21)20-18(19-14)25-11-7-3-6-10-16(22)23/h2,4-5,8-9,12,17H,3,6-7,10-11H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyYXNWAHDGFATNLL-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.24
Rot. Bonds10

About 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid

6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid (PubChem CID 135541952) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
PubChem CID135541952
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
SMILESCOC(c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)O)n1
InChIInChI=1S/C18H22N2O4S/c1-24-17(13-8-4-2-5-9-13)14-12-15(21)20-18(19-14)25-11-7-3-6-10-16(22)23/h2,4-5,8-9,12,17H,3,6-7,10-11H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyYXNWAHDGFATNLL-UHFFFAOYSA-N
XLogP3.24
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
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 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid?
The IUPAC name of 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid (CID 135541952) is 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid.
What is the SMILES notation for 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid?
The canonical SMILES for 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid is COC(c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)O)n1.
What is the InChIKey of 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid?
The InChIKey is YXNWAHDGFATNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-24-17(13-8-4-2-5-9-13)14-12-15(21)20-18(19-14)25-11-7-3-6-10-16(22)23/h2,4-5,8-9,12,17H,3,6-7,10-11H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid?
6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid has a molecular weight of 362.45 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid is sourced from PubChem (CID 135541952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).