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

C12H16N6O2S — CID 107783712

IUPAC3-[5-(2-aminobutyl)pyrimidin-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCC(N)Cc1cnc(Sc2nc(=O)c(=O)[nH]n2C)nc1
InChIInChI=1S/C12H16N6O2S/c1-3-8(13)4-7-5-14-11(15-6-7)21-12-16-9(19)10(20)17-18(12)2/h5-6,8H,3-4,13H2,1-2H3,(H,17,20)
InChIKeyJEWXGYIURYGSDH-UHFFFAOYSA-N
MW308.37 g/mol
LogP-0.31
Rot. Bonds5

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

3-[5-(2-aminobutyl)pyrimidin-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107783712) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 3-[5-(2-aminobutyl)pyrimidin-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[5-(2-aminobutyl)pyrimidin-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107783712
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name3-[5-(2-aminobutyl)pyrimidin-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCC(N)Cc1cnc(Sc2nc(=O)c(=O)[nH]n2C)nc1
InChIInChI=1S/C12H16N6O2S/c1-3-8(13)4-7-5-14-11(15-6-7)21-12-16-9(19)10(20)17-18(12)2/h5-6,8H,3-4,13H2,1-2H3,(H,17,20)
InChIKeyJEWXGYIURYGSDH-UHFFFAOYSA-N
XLogP-0.31
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783707
3-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001159
3-(3-amino-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786085
3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 80639454
3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786128
3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785787
2-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107783313
2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107785258
3-(2-amino-5-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785248
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107785267
1-[2-(2-methylbutylsulfanyl)pyrimidin-5-yl]butan-2-amine
CID 107762445

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-aminobutyl)pyrimidin-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[5-(2-aminobutyl)pyrimidin-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107783712) is 3-[5-(2-aminobutyl)pyrimidin-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[5-(2-aminobutyl)pyrimidin-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[5-(2-aminobutyl)pyrimidin-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is CCC(N)Cc1cnc(Sc2nc(=O)c(=O)[nH]n2C)nc1.
What is the InChIKey of 3-[5-(2-aminobutyl)pyrimidin-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is JEWXGYIURYGSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-3-8(13)4-7-5-14-11(15-6-7)21-12-16-9(19)10(20)17-18(12)2/h5-6,8H,3-4,13H2,1-2H3,(H,17,20).
What are the key properties of 3-[5-(2-aminobutyl)pyrimidin-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[5-(2-aminobutyl)pyrimidin-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 308.37 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-aminobutyl)pyrimidin-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107783712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).