[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl] acetate

C17H21N7O4 — CID 58507699

IUPAC[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl] acetate
SMILESCC(=O)Oc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C17H21N7O4/c1-12(25)28-17-18-10-13(11-19-17)14-20-15(23-2-6-26-7-3-23)22-16(21-14)24-4-8-27-9-5-24/h10-11H,2-9H2,1H3
InChIKeyHHURUQILHTYYNV-UHFFFAOYSA-N
MW387.40 g/mol
LogP-0.07
Rot. Bonds4

About [5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl] acetate

[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl] acetate (PubChem CID 58507699) has the molecular formula C17H21N7O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is [5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl] acetate.

Molecular Properties

Compound Name[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl] acetate
PubChem CID58507699
Molecular FormulaC17H21N7O4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Name[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl] acetate
SMILESCC(=O)Oc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C17H21N7O4/c1-12(25)28-17-18-10-13(11-19-17)14-20-15(23-2-6-26-7-3-23)22-16(21-14)24-4-8-27-9-5-24/h10-11H,2-9H2,1H3
InChIKeyHHURUQILHTYYNV-UHFFFAOYSA-N
XLogP-0.07
TPSA115.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl] acetate?
The IUPAC name of [5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl] acetate (CID 58507699) is [5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl] acetate.
What is the SMILES notation for [5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl] acetate?
The canonical SMILES for [5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl] acetate is CC(=O)Oc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of [5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl] acetate?
The InChIKey is HHURUQILHTYYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O4/c1-12(25)28-17-18-10-13(11-19-17)14-20-15(23-2-6-26-7-3-23)22-16(21-14)24-4-8-27-9-5-24/h10-11H,2-9H2,1H3.
What are the key properties of [5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl] acetate?
[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl] acetate has a molecular weight of 387.40 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl] acetate is sourced from PubChem (CID 58507699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).