4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide

C20H22N8O3 — CID 72950262

IUPAC4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Oc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H22N8O3/c1-27(2)17(29)13-3-5-15(6-4-13)31-20-25-16(14-11-22-18(21)23-12-14)24-19(26-20)28-7-9-30-10-8-28/h3-6,11-12H,7-10H2,1-2H3,(H2,21,22,23)
InChIKeyPDGYXVSGGSRTIY-UHFFFAOYSA-N
MW422.45 g/mol
LogP1.24
Rot. Bonds5

About 4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide

4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide (PubChem CID 72950262) has the molecular formula C20H22N8O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide
PubChem CID72950262
Molecular FormulaC20H22N8O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Oc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H22N8O3/c1-27(2)17(29)13-3-5-15(6-4-13)31-20-25-16(14-11-22-18(21)23-12-14)24-19(26-20)28-7-9-30-10-8-28/h3-6,11-12H,7-10H2,1-2H3,(H2,21,22,23)
InChIKeyPDGYXVSGGSRTIY-UHFFFAOYSA-N
XLogP1.24
TPSA132.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide (CID 72950262) is 4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Oc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide?
The InChIKey is PDGYXVSGGSRTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O3/c1-27(2)17(29)13-3-5-15(6-4-13)31-20-25-16(14-11-22-18(21)23-12-14)24-19(26-20)28-7-9-30-10-8-28/h3-6,11-12H,7-10H2,1-2H3,(H2,21,22,23).
What are the key properties of 4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide?
4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide has a molecular weight of 422.45 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 72950262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).