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

C9H18N6O — CID 115674914

IUPAC3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-ethylamino]propan-1-ol
SMILESCCN(CCCO)Cc1nc(N)nc(N)n1
InChIInChI=1S/C9H18N6O/c1-2-15(4-3-5-16)6-7-12-8(10)14-9(11)13-7/h16H,2-6H2,1H3,(H4,10,11,12,13,14)
InChIKeyLEQQLMPEMAJAIY-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.76
Rot. Bonds6

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

3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-ethylamino]propan-1-ol (PubChem CID 115674914) has the molecular formula C9H18N6O and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-ethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-ethylamino]propan-1-ol
PubChem CID115674914
Molecular FormulaC9H18N6O
Molecular Weight226.28 g/mol
Exact Mass226.15
IUPAC Name3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-ethylamino]propan-1-ol
SMILESCCN(CCCO)Cc1nc(N)nc(N)n1
InChIInChI=1S/C9H18N6O/c1-2-15(4-3-5-16)6-7-12-8(10)14-9(11)13-7/h16H,2-6H2,1H3,(H4,10,11,12,13,14)
InChIKeyLEQQLMPEMAJAIY-UHFFFAOYSA-N
XLogP-0.76
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-ethylamino]propan-1-ol?
The IUPAC name of 3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-ethylamino]propan-1-ol (CID 115674914) is 3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-ethylamino]propan-1-ol.
What is the SMILES notation for 3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-ethylamino]propan-1-ol?
The canonical SMILES for 3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-ethylamino]propan-1-ol is CCN(CCCO)Cc1nc(N)nc(N)n1.
What is the InChIKey of 3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-ethylamino]propan-1-ol?
The InChIKey is LEQQLMPEMAJAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O/c1-2-15(4-3-5-16)6-7-12-8(10)14-9(11)13-7/h16H,2-6H2,1H3,(H4,10,11,12,13,14).
What are the key properties of 3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-ethylamino]propan-1-ol?
3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-ethylamino]propan-1-ol has a molecular weight of 226.28 g/mol, XLogP of -0.76, 6 rotatable bonds, 3 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)methyl-ethylamino]propan-1-ol is sourced from PubChem (CID 115674914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).