2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid

C11H18N4O2 — CID 114786050

IUPAC2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid
SMILESCc1nnc(NCC(C(=O)O)C(C)C)nc1C
InChIInChI=1S/C11H18N4O2/c1-6(2)9(10(16)17)5-12-11-13-7(3)8(4)14-15-11/h6,9H,5H2,1-4H3,(H,16,17)(H,12,13,15)
InChIKeyVDJITBDUCVVDKP-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.26
Rot. Bonds5

About 2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid

2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid (PubChem CID 114786050) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid
PubChem CID114786050
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid
SMILESCc1nnc(NCC(C(=O)O)C(C)C)nc1C
InChIInChI=1S/C11H18N4O2/c1-6(2)9(10(16)17)5-12-11-13-7(3)8(4)14-15-11/h6,9H,5H2,1-4H3,(H,16,17)(H,12,13,15)
InChIKeyVDJITBDUCVVDKP-UHFFFAOYSA-N
XLogP1.26
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid (CID 114786050) is 2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid is Cc1nnc(NCC(C(=O)O)C(C)C)nc1C.
What is the InChIKey of 2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is VDJITBDUCVVDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-6(2)9(10(16)17)5-12-11-13-7(3)8(4)14-15-11/h6,9H,5H2,1-4H3,(H,16,17)(H,12,13,15).
What are the key properties of 2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid?
2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 114786050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).