2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid

C8H10N2O3S — CID 135520978

IUPAC2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)[nH]c(=O)c1C
InChIInChI=1S/C8H10N2O3S/c1-4-5(2)9-8(10-7(4)13)14-3-6(11)12/h3H2,1-2H3,(H,11,12)(H,9,10,13)
InChIKeyXRCQOLSWSMTUSO-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.56
Rot. Bonds3

About 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid

2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 135520978) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID135520978
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)[nH]c(=O)c1C
InChIInChI=1S/C8H10N2O3S/c1-4-5(2)9-8(10-7(4)13)14-3-6(11)12/h3H2,1-2H3,(H,11,12)(H,9,10,13)
InChIKeyXRCQOLSWSMTUSO-UHFFFAOYSA-N
XLogP0.56
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid (CID 135520978) is 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid is Cc1nc(SCC(=O)O)[nH]c(=O)c1C.
What is the InChIKey of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is XRCQOLSWSMTUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-4-5(2)9-8(10-7(4)13)14-3-6(11)12/h3H2,1-2H3,(H,11,12)(H,9,10,13).
What are the key properties of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 214.25 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 135520978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).