3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide

C22H28N6O3 — CID 127248883

IUPAC3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
SMILESCN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CN(CC(=O)N3CCC3)CCO2)n1
InChIInChI=1S/C22H28N6O3/c1-26(2)22-24-12-17(15-5-3-6-16(11-15)21(23)30)20(25-22)18-13-27(9-10-31-18)14-19(29)28-7-4-8-28/h3,5-6,11-12,18H,4,7-10,13-14H2,1-2H3,(H2,23,30)
InChIKeyOXZFXOUOJRWAHC-UHFFFAOYSA-N
MW424.51 g/mol
LogP0.91
Rot. Bonds6

About 3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide

3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide (PubChem CID 127248883) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
PubChem CID127248883
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
SMILESCN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CN(CC(=O)N3CCC3)CCO2)n1
InChIInChI=1S/C22H28N6O3/c1-26(2)22-24-12-17(15-5-3-6-16(11-15)21(23)30)20(25-22)18-13-27(9-10-31-18)14-19(29)28-7-4-8-28/h3,5-6,11-12,18H,4,7-10,13-14H2,1-2H3,(H2,23,30)
InChIKeyOXZFXOUOJRWAHC-UHFFFAOYSA-N
XLogP0.91
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide?
The IUPAC name of 3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide (CID 127248883) is 3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide?
The canonical SMILES for 3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide is CN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CN(CC(=O)N3CCC3)CCO2)n1.
What is the InChIKey of 3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide?
The InChIKey is OXZFXOUOJRWAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-26(2)22-24-12-17(15-5-3-6-16(11-15)21(23)30)20(25-22)18-13-27(9-10-31-18)14-19(29)28-7-4-8-28/h3,5-6,11-12,18H,4,7-10,13-14H2,1-2H3,(H2,23,30).
What are the key properties of 3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide?
3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide has a molecular weight of 424.51 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 127248883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).