methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate

C17H21N4O4+ — CID 8562102

IUPACmethyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCC[NH+]1Cc1cc(=O)n2cc(C)ccc2n1
InChIInChI=1S/C17H20N4O4/c1-11-3-4-14-19-12(7-15(22)21(14)9-11)10-20-6-5-18-17(24)13(20)8-16(23)25-2/h3-4,7,9,13H,5-6,8,10H2,1-2H3,(H,18,24)/p+1/t13-/m0/s1
InChIKeyRKSLLHKCGPNLPA-ZDUSSCGKSA-O
MW345.38 g/mol
LogP-1.55
Rot. Bonds4

About methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate

methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate (PubChem CID 8562102) has the molecular formula C17H21N4O4+ and a molecular weight of 345.38 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate
PubChem CID8562102
Molecular FormulaC17H21N4O4+
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Namemethyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCC[NH+]1Cc1cc(=O)n2cc(C)ccc2n1
InChIInChI=1S/C17H20N4O4/c1-11-3-4-14-19-12(7-15(22)21(14)9-11)10-20-6-5-18-17(24)13(20)8-16(23)25-2/h3-4,7,9,13H,5-6,8,10H2,1-2H3,(H,18,24)/p+1/t13-/m0/s1
InChIKeyRKSLLHKCGPNLPA-ZDUSSCGKSA-O
XLogP-1.55
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 11931326
7-methyl-2-(pyrrolidin-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 115054645
methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8561546
7-methyl-2-(2-pyrrolidin-3-ylethyl)pyrido[1,2-a]pyrimidin-4-one
CID 115054678
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dichlorobenzoate
CID 7679283
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3R)-3-cyclopropylbutanoate
CID 95234068
methyl 2-[(2R)-1-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560867
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclobutanecarboxylate
CID 7542435
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878188
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7679547
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,5-dioxoimidazolidin-1-yl)butanoate
CID 8588347
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-phenylacetate
CID 7542151

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate (CID 8562102) is methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCC[NH+]1Cc1cc(=O)n2cc(C)ccc2n1.
What is the InChIKey of methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The InChIKey is RKSLLHKCGPNLPA-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H20N4O4/c1-11-3-4-14-19-12(7-15(22)21(14)9-11)10-20-6-5-18-17(24)13(20)8-16(23)25-2/h3-4,7,9,13H,5-6,8,10H2,1-2H3,(H,18,24)/p+1/t13-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate?
methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate has a molecular weight of 345.38 g/mol, XLogP of -1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate is sourced from PubChem (CID 8562102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).