2-[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]acetic acid

C9H15N5O2 — CID 54291568

IUPAC2-[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]acetic acid
SMILESCCCCNc1nc(N)nc(CC(=O)O)n1
InChIInChI=1S/C9H15N5O2/c1-2-3-4-11-9-13-6(5-7(15)16)12-8(10)14-9/h2-5H2,1H3,(H,15,16)(H3,10,11,12,13,14)
InChIKeyRXVZKFVAHGUESK-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.29
Rot. Bonds6

About 2-[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]acetic acid

2-[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]acetic acid (PubChem CID 54291568) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]acetic acid
PubChem CID54291568
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC Name2-[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]acetic acid
SMILESCCCCNc1nc(N)nc(CC(=O)O)n1
InChIInChI=1S/C9H15N5O2/c1-2-3-4-11-9-13-6(5-7(15)16)12-8(10)14-9/h2-5H2,1H3,(H,15,16)(H3,10,11,12,13,14)
InChIKeyRXVZKFVAHGUESK-UHFFFAOYSA-N
XLogP0.29
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]acetic acid?
The IUPAC name of 2-[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]acetic acid (CID 54291568) is 2-[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]acetic acid is CCCCNc1nc(N)nc(CC(=O)O)n1.
What is the InChIKey of 2-[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]acetic acid?
The InChIKey is RXVZKFVAHGUESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2/c1-2-3-4-11-9-13-6(5-7(15)16)12-8(10)14-9/h2-5H2,1H3,(H,15,16)(H3,10,11,12,13,14).
What are the key properties of 2-[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]acetic acid?
2-[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]acetic acid has a molecular weight of 225.25 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]acetic acid is sourced from PubChem (CID 54291568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).