2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid

C18H22N2O3S — CID 135495536

IUPAC2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid
SMILESCCCCC(Sc1nc(C)c(Cc2ccccc2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C18H22N2O3S/c1-3-4-10-15(17(22)23)24-18-19-12(2)14(16(21)20-18)11-13-8-6-5-7-9-13/h5-9,15H,3-4,10-11H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyCQKPUBAOCCCNJW-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.40
Rot. Bonds8

About 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid

2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid (PubChem CID 135495536) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid
PubChem CID135495536
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid
SMILESCCCCC(Sc1nc(C)c(Cc2ccccc2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C18H22N2O3S/c1-3-4-10-15(17(22)23)24-18-19-12(2)14(16(21)20-18)11-13-8-6-5-7-9-13/h5-9,15H,3-4,10-11H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyCQKPUBAOCCCNJW-UHFFFAOYSA-N
XLogP3.40
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid?
The IUPAC name of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid (CID 135495536) is 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid?
The canonical SMILES for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid is CCCCC(Sc1nc(C)c(Cc2ccccc2)c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid?
The InChIKey is CQKPUBAOCCCNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-3-4-10-15(17(22)23)24-18-19-12(2)14(16(21)20-18)11-13-8-6-5-7-9-13/h5-9,15H,3-4,10-11H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid?
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid has a molecular weight of 346.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid is sourced from PubChem (CID 135495536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).