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

C18H30N4O4 — CID 3248799

IUPAC1-butyl-5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/CCCN2CCOCC2)c(=O)[nH]c1=O
InChIInChI=1S/C18H30N4O4/c1-3-5-9-22-17(24)15(16(23)20-18(22)25)14(4-2)19-7-6-8-21-10-12-26-13-11-21/h24H,3-13H2,1-2H3,(H,20,23,25)/b19-14+
InChIKeyWPQJRMIIXPLDDH-XMHGGMMESA-N
MW366.46 g/mol
LogP0.96
Rot. Bonds9

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

1-butyl-5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3248799) has the molecular formula C18H30N4O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-butyl-5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3248799
Molecular FormulaC18H30N4O4
Molecular Weight366.46 g/mol
Exact Mass366.23
IUPAC Name1-butyl-5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/CCCN2CCOCC2)c(=O)[nH]c1=O
InChIInChI=1S/C18H30N4O4/c1-3-5-9-22-17(24)15(16(23)20-18(22)25)14(4-2)19-7-6-8-21-10-12-26-13-11-21/h24H,3-13H2,1-2H3,(H,20,23,25)/b19-14+
InChIKeyWPQJRMIIXPLDDH-XMHGGMMESA-N
XLogP0.96
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 50.96
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-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-butyl-5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 3248799) is 1-butyl-5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(/C(CC)=N/CCCN2CCOCC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is WPQJRMIIXPLDDH-XMHGGMMESA-N. The full InChI is InChI=1S/C18H30N4O4/c1-3-5-9-22-17(24)15(16(23)20-18(22)25)14(4-2)19-7-6-8-21-10-12-26-13-11-21/h24H,3-13H2,1-2H3,(H,20,23,25)/b19-14+.
What are the key properties of 1-butyl-5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-butyl-5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 366.46 g/mol, XLogP of 0.96, 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-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3248799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).