[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

C20H21N5O5 — CID 8538919

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESO=C(C[C@@H]1Oc2ccccc2NC1=O)OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H21N5O5/c26-17(24-8-10-25(11-9-24)20-21-6-3-7-22-20)13-29-18(27)12-16-19(28)23-14-4-1-2-5-15(14)30-16/h1-7,16H,8-13H2,(H,23,28)/t16-/m0/s1
InChIKeyYLFFAHGZQDAVMV-INIZCTEOSA-N
MW411.42 g/mol
LogP0.46
Rot. Bonds5

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (PubChem CID 8538919) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
PubChem CID8538919
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESO=C(C[C@@H]1Oc2ccccc2NC1=O)OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H21N5O5/c26-17(24-8-10-25(11-9-24)20-21-6-3-7-22-20)13-29-18(27)12-16-19(28)23-14-4-1-2-5-15(14)30-16/h1-7,16H,8-13H2,(H,23,28)/t16-/m0/s1
InChIKeyYLFFAHGZQDAVMV-INIZCTEOSA-N
XLogP0.46
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 51409579
6-methyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 75769113
2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 166216656
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 11925726
2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 42918596
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8867936
(2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 92612754
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 40712460
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 42918585
(3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one
CID 9104995
(2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 9181848
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8538927

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (CID 8538919) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is O=C(C[C@@H]1Oc2ccccc2NC1=O)OCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is YLFFAHGZQDAVMV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N5O5/c26-17(24-8-10-25(11-9-24)20-21-6-3-7-22-20)13-29-18(27)12-16-19(28)23-14-4-1-2-5-15(14)30-16/h1-7,16H,8-13H2,(H,23,28)/t16-/m0/s1.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 411.42 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 8538919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).