3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol

C17H24N4O2 — CID 168593288

IUPAC3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol
SMILESCCN(c1ccc(NCC(O)CO)cc1)c1nc(C)cc(C)n1
InChIInChI=1S/C17H24N4O2/c1-4-21(17-19-12(2)9-13(3)20-17)15-7-5-14(6-8-15)18-10-16(23)11-22/h5-9,16,18,22-23H,4,10-11H2,1-3H3
InChIKeyVNKIGFHFEBMUFK-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.02
Rot. Bonds7

About 3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol

3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol (PubChem CID 168593288) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol
PubChem CID168593288
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol
SMILESCCN(c1ccc(NCC(O)CO)cc1)c1nc(C)cc(C)n1
InChIInChI=1S/C17H24N4O2/c1-4-21(17-19-12(2)9-13(3)20-17)15-7-5-14(6-8-15)18-10-16(23)11-22/h5-9,16,18,22-23H,4,10-11H2,1-3H3
InChIKeyVNKIGFHFEBMUFK-UHFFFAOYSA-N
XLogP2.02
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol?
The IUPAC name of 3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol (CID 168593288) is 3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol is CCN(c1ccc(NCC(O)CO)cc1)c1nc(C)cc(C)n1.
What is the InChIKey of 3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol?
The InChIKey is VNKIGFHFEBMUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-4-21(17-19-12(2)9-13(3)20-17)15-7-5-14(6-8-15)18-10-16(23)11-22/h5-9,16,18,22-23H,4,10-11H2,1-3H3.
What are the key properties of 3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol?
3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol has a molecular weight of 316.41 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol is sourced from PubChem (CID 168593288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).