2-ethyl-2-(pyrimidin-4-ylmethylamino)propane-1,3-diol

C10H17N3O2 — CID 107864870

IUPAC2-ethyl-2-(pyrimidin-4-ylmethylamino)propane-1,3-diol
SMILESCCC(CO)(CO)NCc1ccncn1
InChIInChI=1S/C10H17N3O2/c1-2-10(6-14,7-15)13-5-9-3-4-11-8-12-9/h3-4,8,13-15H,2,5-7H2,1H3
InChIKeyFKAITSVQLXCDQI-UHFFFAOYSA-N
MW211.26 g/mol
LogP-0.30
Rot. Bonds6

About 2-ethyl-2-(pyrimidin-4-ylmethylamino)propane-1,3-diol

2-ethyl-2-(pyrimidin-4-ylmethylamino)propane-1,3-diol (PubChem CID 107864870) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-ethyl-2-(pyrimidin-4-ylmethylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(pyrimidin-4-ylmethylamino)propane-1,3-diol
PubChem CID107864870
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name2-ethyl-2-(pyrimidin-4-ylmethylamino)propane-1,3-diol
SMILESCCC(CO)(CO)NCc1ccncn1
InChIInChI=1S/C10H17N3O2/c1-2-10(6-14,7-15)13-5-9-3-4-11-8-12-9/h3-4,8,13-15H,2,5-7H2,1H3
InChIKeyFKAITSVQLXCDQI-UHFFFAOYSA-N
XLogP-0.30
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(pyrimidin-4-ylmethylamino)propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(pyrimidin-4-ylmethylamino)propane-1,3-diol (CID 107864870) is 2-ethyl-2-(pyrimidin-4-ylmethylamino)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(pyrimidin-4-ylmethylamino)propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(pyrimidin-4-ylmethylamino)propane-1,3-diol is CCC(CO)(CO)NCc1ccncn1.
What is the InChIKey of 2-ethyl-2-(pyrimidin-4-ylmethylamino)propane-1,3-diol?
The InChIKey is FKAITSVQLXCDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-2-10(6-14,7-15)13-5-9-3-4-11-8-12-9/h3-4,8,13-15H,2,5-7H2,1H3.
What are the key properties of 2-ethyl-2-(pyrimidin-4-ylmethylamino)propane-1,3-diol?
2-ethyl-2-(pyrimidin-4-ylmethylamino)propane-1,3-diol has a molecular weight of 211.26 g/mol, XLogP of -0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(pyrimidin-4-ylmethylamino)propane-1,3-diol is sourced from PubChem (CID 107864870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).