6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione

C9H17N5O3 — CID 64539396

IUPAC6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCC(O)C(N)CNc1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C9H17N5O3/c1-5(15)6(10)4-11-7-8(16)13(2)9(17)14(3)12-7/h5-6,15H,4,10H2,1-3H3,(H,11,12)
InChIKeyXTLMICFBHHVKIF-UHFFFAOYSA-N
MW243.27 g/mol
LogP-2.40
Rot. Bonds4

About 6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione

6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione (PubChem CID 64539396) has the molecular formula C9H17N5O3 and a molecular weight of 243.27 g/mol. Its IUPAC name is 6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
PubChem CID64539396
Molecular FormulaC9H17N5O3
Molecular Weight243.27 g/mol
Exact Mass243.13
IUPAC Name6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCC(O)C(N)CNc1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C9H17N5O3/c1-5(15)6(10)4-11-7-8(16)13(2)9(17)14(3)12-7/h5-6,15H,4,10H2,1-3H3,(H,11,12)
InChIKeyXTLMICFBHHVKIF-UHFFFAOYSA-N
XLogP-2.40
TPSA115.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 5-2.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione (CID 64539396) is 6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione is CC(O)C(N)CNc1nn(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The InChIKey is XTLMICFBHHVKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O3/c1-5(15)6(10)4-11-7-8(16)13(2)9(17)14(3)12-7/h5-6,15H,4,10H2,1-3H3,(H,11,12).
What are the key properties of 6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione has a molecular weight of 243.27 g/mol, XLogP of -2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-3-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 64539396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).