2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid

C9H12N2O3S — CID 114573959

IUPAC2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESCC(C)c1nc(SCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-5(2)9-10-6(12)3-7(11-9)15-4-8(13)14/h3,5H,4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyDQHITDSFTBPCHV-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.07
Rot. Bonds4

About 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid

2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid (PubChem CID 114573959) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid
PubChem CID114573959
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESCC(C)c1nc(SCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-5(2)9-10-6(12)3-7(11-9)15-4-8(13)14/h3,5H,4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyDQHITDSFTBPCHV-UHFFFAOYSA-N
XLogP1.07
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid with MolForge

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Related Compounds

2-[(Methylsulfanyl)methyl]pyrimidine-4,6-diol
CID 13827579
4-methylsulfanyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 133681990
methyl 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate
CID 173547629
2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one
CID 65133242
4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 65134849
4-hydroxy-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidin-6-one
CID 65138400
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354818
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354824
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354864
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355055
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355115
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355154

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid (CID 114573959) is 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid is CC(C)c1nc(SCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The InChIKey is DQHITDSFTBPCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5(2)9-10-6(12)3-7(11-9)15-4-8(13)14/h3,5H,4H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid has a molecular weight of 228.27 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid is sourced from PubChem (CID 114573959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).