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

C14H14N2O3S — CID 135486243

IUPAC2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C14H14N2O3S/c1-9-11(7-12(17)18)13(19)16-14(15-9)20-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,17,18)(H,15,16,19)
InChIKeyVWKRHLBOPVIKHJ-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.00
Rot. Bonds5

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

2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid (PubChem CID 135486243) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
PubChem CID135486243
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C14H14N2O3S/c1-9-11(7-12(17)18)13(19)16-14(15-9)20-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,17,18)(H,15,16,19)
InChIKeyVWKRHLBOPVIKHJ-UHFFFAOYSA-N
XLogP2.00
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid (CID 135486243) is 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid is Cc1nc(SCc2ccccc2)[nH]c(=O)c1CC(=O)O.
What is the InChIKey of 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is VWKRHLBOPVIKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-9-11(7-12(17)18)13(19)16-14(15-9)20-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,17,18)(H,15,16,19).
What are the key properties of 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid?
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 290.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 135486243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).