2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol

C12H24N6O6 — CID 90392504

IUPAC2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol
SMILESOCC(CO)Nc1nc(NC(CO)CO)nc(NC(CO)CO)n1
InChIInChI=1S/C12H24N6O6/c19-1-7(2-20)13-10-16-11(14-8(3-21)4-22)18-12(17-10)15-9(5-23)6-24/h7-9,19-24H,1-6H2,(H3,13,14,15,16,17,18)
InChIKeyOTKPHOTXOSNKQJ-UHFFFAOYSA-N
MW348.36 g/mol
LogP-3.83
Rot. Bonds12

About 2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol

2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol (PubChem CID 90392504) has the molecular formula C12H24N6O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol
PubChem CID90392504
Molecular FormulaC12H24N6O6
Molecular Weight348.36 g/mol
Exact Mass348.18
IUPAC Name2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol
SMILESOCC(CO)Nc1nc(NC(CO)CO)nc(NC(CO)CO)n1
InChIInChI=1S/C12H24N6O6/c19-1-7(2-20)13-10-16-11(14-8(3-21)4-22)18-12(17-10)15-9(5-23)6-24/h7-9,19-24H,1-6H2,(H3,13,14,15,16,17,18)
InChIKeyOTKPHOTXOSNKQJ-UHFFFAOYSA-N
XLogP-3.83
TPSA196.14 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500348.36
LogP ≤ 5-3.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze 2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol with MolForge

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Related Compounds

2-[[4-chloro-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol
CID 102396474
2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propane-1,3-diol
CID 90392503
2-[[4-chloro-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 10708587
2-[[4-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 173320300
2-[[4-(methylamino)-6-propoxy-1,3,5-triazin-2-yl]amino]propane-1,3-diol
CID 80843434
2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]propane-1,3-diol
CID 80842933
2-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propane-1,3-diol
CID 80843254
(2S)-2-[[4-(cyclohexylamino)-6-[[(2R)-1-hydroxybutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 23758274
2-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1,3-diol
CID 80842284
2-[[4-chloro-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol
CID 58799107
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]butan-1-ol
CID 80779012
3-methoxy-2-[[4-methoxy-6-(propylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol
CID 106198781

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol (CID 90392504) is 2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol is OCC(CO)Nc1nc(NC(CO)CO)nc(NC(CO)CO)n1.
What is the InChIKey of 2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol?
The InChIKey is OTKPHOTXOSNKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6O6/c19-1-7(2-20)13-10-16-11(14-8(3-21)4-22)18-12(17-10)15-9(5-23)6-24/h7-9,19-24H,1-6H2,(H3,13,14,15,16,17,18).
What are the key properties of 2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol?
2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol has a molecular weight of 348.36 g/mol, XLogP of -3.83, 12 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol is sourced from PubChem (CID 90392504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).