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

C9H18N6O3 — CID 23064948

IUPAC3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-hydroxypropoxy)propan-1-ol
SMILESCC(O)COC(CO)CNc1nc(N)nc(N)n1
InChIInChI=1S/C9H18N6O3/c1-5(17)4-18-6(3-16)2-12-9-14-7(10)13-8(11)15-9/h5-6,16-17H,2-4H2,1H3,(H5,10,11,12,13,14,15)
InChIKeyKZMWLHKPMWQCHQ-UHFFFAOYSA-N
MW258.28 g/mol
LogP-1.79
Rot. Bonds7

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

3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-hydroxypropoxy)propan-1-ol (PubChem CID 23064948) has the molecular formula C9H18N6O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-hydroxypropoxy)propan-1-ol.

Molecular Properties

Compound Name3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-hydroxypropoxy)propan-1-ol
PubChem CID23064948
Molecular FormulaC9H18N6O3
Molecular Weight258.28 g/mol
Exact Mass258.14
IUPAC Name3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-hydroxypropoxy)propan-1-ol
SMILESCC(O)COC(CO)CNc1nc(N)nc(N)n1
InChIInChI=1S/C9H18N6O3/c1-5(17)4-18-6(3-16)2-12-9-14-7(10)13-8(11)15-9/h5-6,16-17H,2-4H2,1H3,(H5,10,11,12,13,14,15)
InChIKeyKZMWLHKPMWQCHQ-UHFFFAOYSA-N
XLogP-1.79
TPSA152.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-hydroxypropoxy)propan-1-ol?
The IUPAC name of 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-hydroxypropoxy)propan-1-ol (CID 23064948) is 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-hydroxypropoxy)propan-1-ol.
What is the SMILES notation for 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-hydroxypropoxy)propan-1-ol?
The canonical SMILES for 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-hydroxypropoxy)propan-1-ol is CC(O)COC(CO)CNc1nc(N)nc(N)n1.
What is the InChIKey of 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-hydroxypropoxy)propan-1-ol?
The InChIKey is KZMWLHKPMWQCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O3/c1-5(17)4-18-6(3-16)2-12-9-14-7(10)13-8(11)15-9/h5-6,16-17H,2-4H2,1H3,(H5,10,11,12,13,14,15).
What are the key properties of 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-hydroxypropoxy)propan-1-ol?
3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-hydroxypropoxy)propan-1-ol has a molecular weight of 258.28 g/mol, XLogP of -1.79, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-hydroxypropoxy)propan-1-ol is sourced from PubChem (CID 23064948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).