methyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate

C18H22N4O4 — CID 156503533

IUPACmethyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc(CN3CCNCC3)c(O)c2=O)cc1
InChIInChI=1S/C18H22N4O4/c1-26-18(25)14-4-2-13(3-5-14)10-22-12-20-15(16(23)17(22)24)11-21-8-6-19-7-9-21/h2-5,12,19,23H,6-11H2,1H3
InChIKeyRRFFZAXCMJOUJD-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.19
Rot. Bonds5

About methyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate

methyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate (PubChem CID 156503533) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate
PubChem CID156503533
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Namemethyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc(CN3CCNCC3)c(O)c2=O)cc1
InChIInChI=1S/C18H22N4O4/c1-26-18(25)14-4-2-13(3-5-14)10-22-12-20-15(16(23)17(22)24)11-21-8-6-19-7-9-21/h2-5,12,19,23H,6-11H2,1H3
InChIKeyRRFFZAXCMJOUJD-UHFFFAOYSA-N
XLogP0.19
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate 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

methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 61224361
methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
CID 60711017
methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride
CID 122584751
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate
CID 165144357
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596
N-methyl-4-(piperazin-1-ylmethyl)benzamide
CID 82166251
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[(4-ethenylpiperazin-1-yl)methyl]benzoate
CID 129109029
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate (CID 156503533) is methyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cnc(CN3CCNCC3)c(O)c2=O)cc1.
What is the InChIKey of methyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate?
The InChIKey is RRFFZAXCMJOUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-26-18(25)14-4-2-13(3-5-14)10-22-12-20-15(16(23)17(22)24)11-21-8-6-19-7-9-21/h2-5,12,19,23H,6-11H2,1H3.
What are the key properties of methyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate?
methyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate has a molecular weight of 358.40 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate is sourced from PubChem (CID 156503533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).