(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate

C5H6N2O6S — CID 2189439

IUPAC(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate
SMILESCc1[nH]c(=O)[nH]c(=O)c1OS(=O)(=O)O
InChIInChI=1S/C5H6N2O6S/c1-2-3(13-14(10,11)12)4(8)7-5(9)6-2/h1H3,(H,10,11,12)(H2,6,7,8,9)
InChIKeyKNQPVVMPQFTQDD-UHFFFAOYSA-N
MW222.18 g/mol
LogP-1.45
Rot. Bonds2

About (6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate

(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate (PubChem CID 2189439) has the molecular formula C5H6N2O6S and a molecular weight of 222.18 g/mol. Its IUPAC name is (6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate.

Molecular Properties

Compound Name(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate
PubChem CID2189439
Molecular FormulaC5H6N2O6S
Molecular Weight222.18 g/mol
Exact Mass221.99
IUPAC Name(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate
SMILESCc1[nH]c(=O)[nH]c(=O)c1OS(=O)(=O)O
InChIInChI=1S/C5H6N2O6S/c1-2-3(13-14(10,11)12)4(8)7-5(9)6-2/h1H3,(H,10,11,12)(H2,6,7,8,9)
InChIKeyKNQPVVMPQFTQDD-UHFFFAOYSA-N
XLogP-1.45
TPSA129.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) acetate
CID 14341509
6-hydroxy-5-methoxy-1H-pyrimidine-2,4-dione
CID 67303112
6-methyl-5-methylsulfanyl-1H-pyrimidine-2,4-dione
CID 12535961
N-tert-butyl-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 3320329
(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid
CID 743193
5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 137262645
(2,3,4,5,6-pentafluorophenyl) hydrogen sulfate
CID 21496730
N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 45071779
6-methyl-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-sulfonamide
CID 3508793
methyl N-[(E)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]carbamate
CID 135710723
6-methyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 67893557
6-methyl-2,4-dioxo-1H-pyrimidine-5-diazonium
CID 102482143

Frequently Asked Questions

What is the IUPAC name of (6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate?
The IUPAC name of (6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate (CID 2189439) is (6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate.
What is the SMILES notation for (6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate?
The canonical SMILES for (6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate is Cc1[nH]c(=O)[nH]c(=O)c1OS(=O)(=O)O.
What is the InChIKey of (6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate?
The InChIKey is KNQPVVMPQFTQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O6S/c1-2-3(13-14(10,11)12)4(8)7-5(9)6-2/h1H3,(H,10,11,12)(H2,6,7,8,9).
What are the key properties of (6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate?
(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate has a molecular weight of 222.18 g/mol, XLogP of -1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2,4-dioxo-1H-pyrimidin-5-yl) hydrogen sulfate is sourced from PubChem (CID 2189439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).