3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol

C6H12N6O — CID 18363804

IUPAC3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol
SMILESNc1nc(N)nc(NCCCO)n1
InChIInChI=1S/C6H12N6O/c7-4-10-5(8)12-6(11-4)9-2-1-3-13/h13H,1-3H2,(H5,7,8,9,10,11,12)
InChIKeyLETMOHPMBKYRPT-UHFFFAOYSA-N
MW184.20 g/mol
LogP-1.17
Rot. Bonds4

About 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol

3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol (PubChem CID 18363804) has the molecular formula C6H12N6O and a molecular weight of 184.20 g/mol. Its IUPAC name is 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol
PubChem CID18363804
Molecular FormulaC6H12N6O
Molecular Weight184.20 g/mol
Exact Mass184.11
IUPAC Name3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol
SMILESNc1nc(N)nc(NCCCO)n1
InChIInChI=1S/C6H12N6O/c7-4-10-5(8)12-6(11-4)9-2-1-3-13/h13H,1-3H2,(H5,7,8,9,10,11,12)
InChIKeyLETMOHPMBKYRPT-UHFFFAOYSA-N
XLogP-1.17
TPSA122.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol?
The IUPAC name of 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol (CID 18363804) is 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol is Nc1nc(N)nc(NCCCO)n1.
What is the InChIKey of 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol?
The InChIKey is LETMOHPMBKYRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N6O/c7-4-10-5(8)12-6(11-4)9-2-1-3-13/h13H,1-3H2,(H5,7,8,9,10,11,12).
What are the key properties of 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol?
3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol has a molecular weight of 184.20 g/mol, XLogP of -1.17, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol is sourced from PubChem (CID 18363804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).