1-amino-3-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)phenoxy]propan-2-ol

C21H29N5O4 — CID 85471641

IUPAC1-amino-3-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)phenoxy]propan-2-ol
SMILESNCC(O)COc1cccc(-c2nc(N3CCOCC3)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H29N5O4/c22-14-17(27)15-30-18-3-1-2-16(12-18)21-23-19(25-4-8-28-9-5-25)13-20(24-21)26-6-10-29-11-7-26/h1-3,12-13,17,27H,4-11,14-15,22H2
InChIKeyWCDJOTJGARTPNE-UHFFFAOYSA-N
MW415.49 g/mol
LogP0.52
Rot. Bonds7

About 1-amino-3-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)phenoxy]propan-2-ol

1-amino-3-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)phenoxy]propan-2-ol (PubChem CID 85471641) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-amino-3-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)phenoxy]propan-2-ol
PubChem CID85471641
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name1-amino-3-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)phenoxy]propan-2-ol
SMILESNCC(O)COc1cccc(-c2nc(N3CCOCC3)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H29N5O4/c22-14-17(27)15-30-18-3-1-2-16(12-18)21-23-19(25-4-8-28-9-5-25)13-20(24-21)26-6-10-29-11-7-26/h1-3,12-13,17,27H,4-11,14-15,22H2
InChIKeyWCDJOTJGARTPNE-UHFFFAOYSA-N
XLogP0.52
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-amino-3-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)phenoxy]propan-2-ol (CID 85471641) is 1-amino-3-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-amino-3-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-amino-3-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)phenoxy]propan-2-ol is NCC(O)COc1cccc(-c2nc(N3CCOCC3)cc(N3CCOCC3)n2)c1.
What is the InChIKey of 1-amino-3-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)phenoxy]propan-2-ol?
The InChIKey is WCDJOTJGARTPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c22-14-17(27)15-30-18-3-1-2-16(12-18)21-23-19(25-4-8-28-9-5-25)13-20(24-21)26-6-10-29-11-7-26/h1-3,12-13,17,27H,4-11,14-15,22H2.
What are the key properties of 1-amino-3-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)phenoxy]propan-2-ol?
1-amino-3-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)phenoxy]propan-2-ol has a molecular weight of 415.49 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 85471641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).