5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate

C17H25N5O4 — CID 1414969

IUPAC5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate
SMILESC=CCn1c([O-])c(/C(C)=N/CC[NH+]2CCN(C(C)=O)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C17H25N5O4/c1-4-6-22-16(25)14(15(24)19-17(22)26)12(2)18-5-7-20-8-10-21(11-9-20)13(3)23/h4,25H,1,5-11H2,2-3H3,(H,19,24,26)/b18-12+
InChIKeyMQCSPMFDOPFETP-LDADJPATSA-N
MW363.42 g/mol
LogP-2.65
Rot. Bonds6

About 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate

5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate (PubChem CID 1414969) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate.

Molecular Properties

Compound Name5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate
PubChem CID1414969
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate
SMILESC=CCn1c([O-])c(/C(C)=N/CC[NH+]2CCN(C(C)=O)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C17H25N5O4/c1-4-6-22-16(25)14(15(24)19-17(22)26)12(2)18-5-7-20-8-10-21(11-9-20)13(3)23/h4,25H,1,5-11H2,2-3H3,(H,19,24,26)/b18-12+
InChIKeyMQCSPMFDOPFETP-LDADJPATSA-N
XLogP-2.65
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 5-2.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate?
The IUPAC name of 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate (CID 1414969) is 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate.
What is the SMILES notation for 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate?
The canonical SMILES for 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate is C=CCn1c([O-])c(/C(C)=N/CC[NH+]2CCN(C(C)=O)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate?
The InChIKey is MQCSPMFDOPFETP-LDADJPATSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-4-6-22-16(25)14(15(24)19-17(22)26)12(2)18-5-7-20-8-10-21(11-9-20)13(3)23/h4,25H,1,5-11H2,2-3H3,(H,19,24,26)/b18-12+.
What are the key properties of 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate?
5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate has a molecular weight of 363.42 g/mol, XLogP of -2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate is sourced from PubChem (CID 1414969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).