1-butyl-5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C17H25N5O3 — CID 3828146

IUPAC1-butyl-5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/CCCn2ccnc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H25N5O3/c1-3-5-10-22-16(24)14(15(23)20-17(22)25)13(4-2)19-7-6-9-21-11-8-18-12-21/h8,11-12,24H,3-7,9-10H2,1-2H3,(H,20,23,25)/b19-13+
InChIKeyOZAIUXUAJYFOOU-CPNJWEJPSA-N
MW347.42 g/mol
LogP1.53
Rot. Bonds9

About 1-butyl-5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-butyl-5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3828146) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-butyl-5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3828146
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name1-butyl-5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/CCCn2ccnc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H25N5O3/c1-3-5-10-22-16(24)14(15(23)20-17(22)25)13(4-2)19-7-6-9-21-11-8-18-12-21/h8,11-12,24H,3-7,9-10H2,1-2H3,(H,20,23,25)/b19-13+
InChIKeyOZAIUXUAJYFOOU-CPNJWEJPSA-N
XLogP1.53
TPSA105.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-butyl-5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 3828146) is 1-butyl-5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(/C(CC)=N/CCCn2ccnc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is OZAIUXUAJYFOOU-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-3-5-10-22-16(24)14(15(23)20-17(22)25)13(4-2)19-7-6-9-21-11-8-18-12-21/h8,11-12,24H,3-7,9-10H2,1-2H3,(H,20,23,25)/b19-13+.
What are the key properties of 1-butyl-5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-butyl-5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 347.42 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3828146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).