methyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate

C31H33N5O4 — CID 98384264

IUPACmethyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C31H33N5O4/c1-33-29(37)26(28(32)36(31(33)39)21-22-9-5-3-6-10-22)27(23-13-15-24(16-14-23)30(38)40-2)35-19-17-34(18-20-35)25-11-7-4-8-12-25/h3-16,27H,17-21,32H2,1-2H3/t27-/m0/s1
InChIKeyOFBRSDUDBKJZHC-MHZLTWQESA-N
MW539.64 g/mol
LogP2.88
Rot. Bonds7

About methyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate

methyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate (PubChem CID 98384264) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is methyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate
PubChem CID98384264
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC Namemethyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C31H33N5O4/c1-33-29(37)26(28(32)36(31(33)39)21-22-9-5-3-6-10-22)27(23-13-15-24(16-14-23)30(38)40-2)35-19-17-34(18-20-35)25-11-7-4-8-12-25/h3-16,27H,17-21,32H2,1-2H3/t27-/m0/s1
InChIKeyOFBRSDUDBKJZHC-MHZLTWQESA-N
XLogP2.88
TPSA102.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate
CID 33049292
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 2430635
5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione
CID 2127971
1-benzyl-4-hydroxy-6-methyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]pyridin-2-one
CID 54729077
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 4537963
methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate
CID 92682652
methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate
CID 140904101
methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
CID 50840696
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
methyl 4-oxo-3-(2-phenylethyl)-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
CID 53200341
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 5237592
methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108908

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate (CID 98384264) is methyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate is COC(=O)c1ccc([C@@H](c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate?
The InChIKey is OFBRSDUDBKJZHC-MHZLTWQESA-N. The full InChI is InChI=1S/C31H33N5O4/c1-33-29(37)26(28(32)36(31(33)39)21-22-9-5-3-6-10-22)27(23-13-15-24(16-14-23)30(38)40-2)35-19-17-34(18-20-35)25-11-7-4-8-12-25/h3-16,27H,17-21,32H2,1-2H3/t27-/m0/s1.
What are the key properties of methyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate?
methyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate has a molecular weight of 539.64 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(S)-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 98384264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).