ethyl 2-[(2S)-1-(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate

C18H20N4O5 — CID 1050182

IUPACethyl 2-[(2S)-1-(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1C=O
InChIInChI=1S/C18H20N4O5/c1-3-27-14(24)9-13-17(25)19-6-8-21(13)16-12(10-23)18(26)22-7-4-5-11(2)15(22)20-16/h4-5,7,10,13H,3,6,8-9H2,1-2H3,(H,19,25)/t13-/m0/s1
InChIKeyUBCGCAFFUFJSHB-ZDUSSCGKSA-N
MW372.38 g/mol
LogP0.07
Rot. Bonds5

About ethyl 2-[(2S)-1-(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate

ethyl 2-[(2S)-1-(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate (PubChem CID 1050182) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate
PubChem CID1050182
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Nameethyl 2-[(2S)-1-(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1C=O
InChIInChI=1S/C18H20N4O5/c1-3-27-14(24)9-13-17(25)19-6-8-21(13)16-12(10-23)18(26)22-7-4-5-11(2)15(22)20-16/h4-5,7,10,13H,3,6,8-9H2,1-2H3,(H,19,25)/t13-/m0/s1
InChIKeyUBCGCAFFUFJSHB-ZDUSSCGKSA-N
XLogP0.07
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[1-[9-methyl-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
CID 6090380
ethyl 2-[1-[3-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
CID 117064803
methyl 2-[(2S)-1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
CID 98150578
methyl 2-[(2R)-1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
CID 98150579
methyl 2-[1-[9-methyl-3-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
CID 5125601
methyl 2-[1-[3-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
CID 6061908
ethyl 2-[(2R)-1-[3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
CID 98145332
ethyl 2-[(2S)-1-[3-[(E)-[3-[(2R)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
CID 98171974
ethyl 2-[(2R)-1-[3-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
CID 98148482
ethyl 2-[(2R)-1-[3-[(Z)-[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
CID 98145114
ethyl 2-[1-[7-methyl-3-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
CID 3654152
ethyl 2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetate
CID 1479034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-1-(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate (CID 1050182) is ethyl 2-[(2S)-1-(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-1-(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-1-(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate is CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1C=O.
What is the InChIKey of ethyl 2-[(2S)-1-(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is UBCGCAFFUFJSHB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-3-27-14(24)9-13-17(25)19-6-8-21(13)16-12(10-23)18(26)22-7-4-5-11(2)15(22)20-16/h4-5,7,10,13H,3,6,8-9H2,1-2H3,(H,19,25)/t13-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate?
ethyl 2-[(2S)-1-(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 372.38 g/mol, XLogP of 0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 1050182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).