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3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C21H24N6O4 — CID 122344460

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccnc(N3CCOCC3)n2)CC1
InChIInChI=1S/C21H24N6O4/c28-19(15-27-16-3-1-2-4-17(16)31-21(27)29)25-9-7-24(8-10-25)18-5-6-22-20(23-18)26-11-13-30-14-12-26/h1-6H,7-15H2
InChIKeyNLKUGFNTVUWZBS-UHFFFAOYSA-N
MW424.46 g/mol
LogP0.57
Rot. Bonds4

About 3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 122344460) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID122344460
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccnc(N3CCOCC3)n2)CC1
InChIInChI=1S/C21H24N6O4/c28-19(15-27-16-3-1-2-4-17(16)31-21(27)29)25-9-7-24(8-10-25)18-5-6-22-20(23-18)26-11-13-30-14-12-26/h1-6H,7-15H2
InChIKeyNLKUGFNTVUWZBS-UHFFFAOYSA-N
XLogP0.57
TPSA96.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 122344460) is 3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccnc(N3CCOCC3)n2)CC1.
What is the InChIKey of 3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is NLKUGFNTVUWZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c28-19(15-27-16-3-1-2-4-17(16)31-21(27)29)25-9-7-24(8-10-25)18-5-6-22-20(23-18)26-11-13-30-14-12-26/h1-6H,7-15H2.
What are the key properties of 3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 424.46 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 122344460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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