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

C9H16ClN5O4 — CID 102396474

IUPAC2-[[4-chloro-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol
SMILESOCC(CO)Nc1nc(Cl)nc(NC(CO)CO)n1
InChIInChI=1S/C9H16ClN5O4/c10-7-13-8(11-5(1-16)2-17)15-9(14-7)12-6(3-18)4-19/h5-6,16-19H,1-4H2,(H2,11,12,13,14,15)
InChIKeyQFEPATNBKWNVFP-UHFFFAOYSA-N
MW293.71 g/mol
LogP-1.94
Rot. Bonds8

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

2-[[4-chloro-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol (PubChem CID 102396474) has the molecular formula C9H16ClN5O4 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-[[4-chloro-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-chloro-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol
PubChem CID102396474
Molecular FormulaC9H16ClN5O4
Molecular Weight293.71 g/mol
Exact Mass293.09
IUPAC Name2-[[4-chloro-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol
SMILESOCC(CO)Nc1nc(Cl)nc(NC(CO)CO)n1
InChIInChI=1S/C9H16ClN5O4/c10-7-13-8(11-5(1-16)2-17)15-9(14-7)12-6(3-18)4-19/h5-6,16-19H,1-4H2,(H2,11,12,13,14,15)
InChIKeyQFEPATNBKWNVFP-UHFFFAOYSA-N
XLogP-1.94
TPSA143.65 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.71
LogP ≤ 5-1.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[[4-chloro-6-(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-[[4,6-bis(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol
CID 90392504
2-[[4-chloro-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 10708587
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]butan-1-ol
CID 80779012
2-[[4-chloro-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol
CID 58799107
2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]-3-methoxypropan-1-ol
CID 106198836
2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propane-1,3-diol
CID 90392503
2-[(2,6-dichloropyrimidin-4-yl)amino]propane-1,3-diol
CID 118686089
4,6-dichloro-N-hexan-3-yl-1,3,5-triazin-2-amine
CID 62869584
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 62863509
2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutan-1-ol
CID 80848823
2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol
CID 62865255
2-[[4-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 173320300

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[4-chloro-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol (CID 102396474) is 2-[[4-chloro-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[4-chloro-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[4-chloro-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol is OCC(CO)Nc1nc(Cl)nc(NC(CO)CO)n1.
What is the InChIKey of 2-[[4-chloro-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol?
The InChIKey is QFEPATNBKWNVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN5O4/c10-7-13-8(11-5(1-16)2-17)15-9(14-7)12-6(3-18)4-19/h5-6,16-19H,1-4H2,(H2,11,12,13,14,15).
What are the key properties of 2-[[4-chloro-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol?
2-[[4-chloro-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol has a molecular weight of 293.71 g/mol, XLogP of -1.94, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(1,3-dihydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]propane-1,3-diol is sourced from PubChem (CID 102396474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).