methyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate

C24H23N5O4 — CID 3060253

IUPACmethyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(Cc3ccc(Nc4ncccn4)cc3)C(=O)C2=O)cc1
InChIInChI=1S/C24H23N5O4/c1-33-23(32)19-7-3-17(4-8-19)15-28-13-14-29(22(31)21(28)30)16-18-5-9-20(10-6-18)27-24-25-11-2-12-26-24/h2-12H,13-16H2,1H3,(H,25,26,27)
InChIKeyHLKVCYLOIPGPJV-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.38
Rot. Bonds7

About methyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate

methyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate (PubChem CID 3060253) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is methyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate
PubChem CID3060253
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Namemethyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(Cc3ccc(Nc4ncccn4)cc3)C(=O)C2=O)cc1
InChIInChI=1S/C24H23N5O4/c1-33-23(32)19-7-3-17(4-8-19)15-28-13-14-29(22(31)21(28)30)16-18-5-9-20(10-6-18)27-24-25-11-2-12-26-24/h2-12H,13-16H2,1H3,(H,25,26,27)
InChIKeyHLKVCYLOIPGPJV-UHFFFAOYSA-N
XLogP2.38
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate (CID 3060253) is methyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(Cc3ccc(Nc4ncccn4)cc3)C(=O)C2=O)cc1.
What is the InChIKey of methyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is HLKVCYLOIPGPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-33-23(32)19-7-3-17(4-8-19)15-28-13-14-29(22(31)21(28)30)16-18-5-9-20(10-6-18)27-24-25-11-2-12-26-24/h2-12H,13-16H2,1H3,(H,25,26,27).
What are the key properties of methyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate?
methyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 445.48 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 3060253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).