methyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate

C16H23N5O3 — CID 46982057

IUPACmethyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1Cc1ccnc(N2CCCC2)n1
InChIInChI=1S/C16H23N5O3/c1-24-14(22)10-13-15(23)17-6-9-21(13)11-12-4-5-18-16(19-12)20-7-2-3-8-20/h4-5,13H,2-3,6-11H2,1H3,(H,17,23)
InChIKeyVBMYLZMTLCTXBZ-UHFFFAOYSA-N
MW333.39 g/mol
LogP-0.06
Rot. Bonds5

About methyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate

methyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate (PubChem CID 46982057) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate
PubChem CID46982057
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Namemethyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1Cc1ccnc(N2CCCC2)n1
InChIInChI=1S/C16H23N5O3/c1-24-14(22)10-13-15(23)17-6-9-21(13)11-12-4-5-18-16(19-12)20-7-2-3-8-20/h4-5,13H,2-3,6-11H2,1H3,(H,17,23)
InChIKeyVBMYLZMTLCTXBZ-UHFFFAOYSA-N
XLogP-0.06
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R)-3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate
CID 51872386
methyl 2-[1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-oxopiperazin-2-yl]acetate
CID 46982056
methyl 2-[(2R)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231924
methyl 2-[(2S)-3-oxo-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]acetate
CID 94797382
methyl 2-[(2R)-1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 952254
methyl 2-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-oxopiperazin-2-yl]acetate
CID 47027259
methyl 2-[(2R)-1-[(3-chlorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231928
methyl 2-[1-[2-(4-fluorophenoxy)ethyl]-3-oxopiperazin-2-yl]acetate
CID 47010477
methyl 2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetate
CID 142712818
methyl 2-[(2R)-3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetate
CID 34534079
(3R)-3-ethyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperazin-2-one
CID 99929898
methyl 2-[(2R)-1-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 39975651

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate (CID 46982057) is methyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1Cc1ccnc(N2CCCC2)n1.
What is the InChIKey of methyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate?
The InChIKey is VBMYLZMTLCTXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-24-14(22)10-13-15(23)17-6-9-21(13)11-12-4-5-18-16(19-12)20-7-2-3-8-20/h4-5,13H,2-3,6-11H2,1H3,(H,17,23).
What are the key properties of methyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate?
methyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate has a molecular weight of 333.39 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate is sourced from PubChem (CID 46982057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).