3-[[3-amino-6-[2-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]propan-1-ol

C14H18N4O2 — CID 126472644

IUPAC3-[[3-amino-6-[2-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]propan-1-ol
SMILESNc1ncc(-c2ccccc2CO)nc1NCCCO
InChIInChI=1S/C14H18N4O2/c15-13-14(16-6-3-7-19)18-12(8-17-13)11-5-2-1-4-10(11)9-20/h1-2,4-5,8,19-20H,3,6-7,9H2,(H2,15,17)(H,16,18)
InChIKeyRGUQHQUTHQJQNF-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.01
Rot. Bonds6

About 3-[[3-amino-6-[2-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]propan-1-ol

3-[[3-amino-6-[2-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]propan-1-ol (PubChem CID 126472644) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[[3-amino-6-[2-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[3-amino-6-[2-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]propan-1-ol
PubChem CID126472644
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[[3-amino-6-[2-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]propan-1-ol
SMILESNc1ncc(-c2ccccc2CO)nc1NCCCO
InChIInChI=1S/C14H18N4O2/c15-13-14(16-6-3-7-19)18-12(8-17-13)11-5-2-1-4-10(11)9-20/h1-2,4-5,8,19-20H,3,6-7,9H2,(H2,15,17)(H,16,18)
InChIKeyRGUQHQUTHQJQNF-UHFFFAOYSA-N
XLogP1.01
TPSA104.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.01
H-Bond Donors ≤ 54
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 3-[[3-amino-6-[2-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[3-amino-6-[2-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]propan-1-ol (CID 126472644) is 3-[[3-amino-6-[2-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[3-amino-6-[2-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[3-amino-6-[2-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]propan-1-ol is Nc1ncc(-c2ccccc2CO)nc1NCCCO.
What is the InChIKey of 3-[[3-amino-6-[2-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]propan-1-ol?
The InChIKey is RGUQHQUTHQJQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c15-13-14(16-6-3-7-19)18-12(8-17-13)11-5-2-1-4-10(11)9-20/h1-2,4-5,8,19-20H,3,6-7,9H2,(H2,15,17)(H,16,18).
What are the key properties of 3-[[3-amino-6-[2-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]propan-1-ol?
3-[[3-amino-6-[2-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]propan-1-ol has a molecular weight of 274.32 g/mol, XLogP of 1.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-amino-6-[2-(hydroxymethyl)phenyl]pyrazin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 126472644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).