4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid

C18H22N2O4S — CID 136923387

IUPAC4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid
SMILESCC(C)(C)c1cc(=O)[nH]c(SCCCOc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H22N2O4S/c1-18(2,3)14-11-15(21)20-17(19-14)25-10-4-9-24-13-7-5-12(6-8-13)16(22)23/h5-8,11H,4,9-10H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyYOGFUNLMBLUSGH-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.33
Rot. Bonds7

About 4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid

4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid (PubChem CID 136923387) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid
PubChem CID136923387
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid
SMILESCC(C)(C)c1cc(=O)[nH]c(SCCCOc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H22N2O4S/c1-18(2,3)14-11-15(21)20-17(19-14)25-10-4-9-24-13-7-5-12(6-8-13)16(22)23/h5-8,11H,4,9-10H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyYOGFUNLMBLUSGH-UHFFFAOYSA-N
XLogP3.33
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.33
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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Related Compounds

2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797626
4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid
CID 136923374
2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one
CID 136687452
2-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797551
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 135416153
4-amino-2-[3-(4-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547380
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439
4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid
CID 136923342
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136685035
4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135435935
4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one
CID 136685962
4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid
CID 62304780

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid?
The IUPAC name of 4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid (CID 136923387) is 4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid is CC(C)(C)c1cc(=O)[nH]c(SCCCOc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid?
The InChIKey is YOGFUNLMBLUSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-18(2,3)14-11-15(21)20-17(19-14)25-10-4-9-24-13-7-5-12(6-8-13)16(22)23/h5-8,11H,4,9-10H2,1-3H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid?
4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid has a molecular weight of 362.45 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid is sourced from PubChem (CID 136923387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).