3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C10H13N7O2S — CID 107785259

IUPAC3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCNc1cc(Sc2nc(=O)c(=O)[nH]n2C)nc(N)n1
InChIInChI=1S/C10H13N7O2S/c1-3-12-5-4-6(14-9(11)13-5)20-10-15-7(18)8(19)16-17(10)2/h4H,3H2,1-2H3,(H,16,19)(H3,11,12,13,14)
InChIKeyOGSLXBNVJRZDBJ-UHFFFAOYSA-N
MW295.33 g/mol
LogP-0.58
Rot. Bonds4

About 3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785259) has the molecular formula C10H13N7O2S and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785259
Molecular FormulaC10H13N7O2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCNc1cc(Sc2nc(=O)c(=O)[nH]n2C)nc(N)n1
InChIInChI=1S/C10H13N7O2S/c1-3-12-5-4-6(14-9(11)13-5)20-10-15-7(18)8(19)16-17(10)2/h4H,3H2,1-2H3,(H,16,19)(H3,11,12,13,14)
InChIKeyOGSLXBNVJRZDBJ-UHFFFAOYSA-N
XLogP-0.58
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione with MolForge

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Related Compounds

3-[6-(ethylamino)-2-methylpyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785263
2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107785258
3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785469
3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785726
6-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-N-ethylpyrimidine-2,4-diamine
CID 80888807
6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-N-ethylpyrimidine-2,4-diamine
CID 80892286
3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001460
3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786206
2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107785267
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
methyl 2-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate
CID 80885529
3-(2-amino-5-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785248

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785259) is 3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is CCNc1cc(Sc2nc(=O)c(=O)[nH]n2C)nc(N)n1.
What is the InChIKey of 3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is OGSLXBNVJRZDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O2S/c1-3-12-5-4-6(14-9(11)13-5)20-10-15-7(18)8(19)16-17(10)2/h4H,3H2,1-2H3,(H,16,19)(H3,11,12,13,14).
What are the key properties of 3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 295.33 g/mol, XLogP of -0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).