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

C11H14N6O2S — CID 107785258

IUPAC2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione
SMILESCCCNc1cc(Sc2nc(=O)c(=O)[nH]n2C)ncn1
InChIInChI=1S/C11H14N6O2S/c1-3-4-12-7-5-8(14-6-13-7)20-11-15-9(18)10(19)16-17(11)2/h5-6H,3-4H2,1-2H3,(H,16,19)(H,12,13,14)
InChIKeyCYSKHDBMBXTCQU-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.23
Rot. Bonds5

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

2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785258) has the molecular formula C11H14N6O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785258
Molecular FormulaC11H14N6O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC Name2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione
SMILESCCCNc1cc(Sc2nc(=O)c(=O)[nH]n2C)ncn1
InChIInChI=1S/C11H14N6O2S/c1-3-4-12-7-5-8(14-6-13-7)20-11-15-9(18)10(19)16-17(11)2/h5-6H,3-4H2,1-2H3,(H,16,19)(H,12,13,14)
InChIKeyCYSKHDBMBXTCQU-UHFFFAOYSA-N
XLogP0.23
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione (CID 107785258) is 2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione is CCCNc1cc(Sc2nc(=O)c(=O)[nH]n2C)ncn1.
What is the InChIKey of 2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is CYSKHDBMBXTCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2S/c1-3-4-12-7-5-8(14-6-13-7)20-11-15-9(18)10(19)16-17(11)2/h5-6H,3-4H2,1-2H3,(H,16,19)(H,12,13,14).
What are the key properties of 2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione?
2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 294.34 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).