3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol

C9H16N4O3 — CID 118188233

IUPAC3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol
SMILESCCOc1nc(N)nc(OCCCO)c1N
InChIInChI=1S/C9H16N4O3/c1-2-15-7-6(10)8(13-9(11)12-7)16-5-3-4-14/h14H,2-5,10H2,1H3,(H2,11,12,13)
InChIKeyQTMMSBIHSDVTGE-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.20
Rot. Bonds6

About 3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol

3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol (PubChem CID 118188233) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol.

Molecular Properties

Compound Name3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol
PubChem CID118188233
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol
SMILESCCOc1nc(N)nc(OCCCO)c1N
InChIInChI=1S/C9H16N4O3/c1-2-15-7-6(10)8(13-9(11)12-7)16-5-3-4-14/h14H,2-5,10H2,1H3,(H2,11,12,13)
InChIKeyQTMMSBIHSDVTGE-UHFFFAOYSA-N
XLogP-0.20
TPSA116.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
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-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol?
The IUPAC name of 3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol (CID 118188233) is 3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol.
What is the SMILES notation for 3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol?
The canonical SMILES for 3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol is CCOc1nc(N)nc(OCCCO)c1N.
What is the InChIKey of 3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol?
The InChIKey is QTMMSBIHSDVTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-2-15-7-6(10)8(13-9(11)12-7)16-5-3-4-14/h14H,2-5,10H2,1H3,(H2,11,12,13).
What are the key properties of 3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol?
3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol has a molecular weight of 228.25 g/mol, XLogP of -0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol is sourced from PubChem (CID 118188233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).