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

C7H8N2O3S — CID 114573962

IUPAC2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C7H8N2O3S/c1-4-8-5(10)2-6(9-4)13-3-7(11)12/h2H,3H2,1H3,(H,11,12)(H,8,9,10)
InChIKeyQYDHYELOWBGOJF-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.26
Rot. Bonds3

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

2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid (PubChem CID 114573962) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
PubChem CID114573962
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C7H8N2O3S/c1-4-8-5(10)2-6(9-4)13-3-7(11)12/h2H,3H2,1H3,(H,11,12)(H,8,9,10)
InChIKeyQYDHYELOWBGOJF-UHFFFAOYSA-N
XLogP0.26
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyl-6-propylpyrimidin-4-yl)sulfanylacetic acid
CID 94077073
4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid
CID 114574123
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
4-(2-hydroxyphenyl)sulfanyl-2-methyl-1H-pyrimidin-6-one
CID 114581057
2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid
CID 66285605
3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958373
2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid
CID 136686341
2-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]sulfanylacetic acid
CID 82192317
2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid
CID 686722
2-[cyclopropylmethyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958479
2-[3,5-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid
CID 136989640
2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid
CID 97179354

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid (CID 114573962) is 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid is Cc1nc(SCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The InChIKey is QYDHYELOWBGOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-4-8-5(10)2-6(9-4)13-3-7(11)12/h2H,3H2,1H3,(H,11,12)(H,8,9,10).
What are the key properties of 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid has a molecular weight of 200.22 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid is sourced from PubChem (CID 114573962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).