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

C17H28N4O4 — CID 4270300

IUPAC1-butyl-5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/CCN2CCOCC2)c(=O)[nH]c1=O
InChIInChI=1S/C17H28N4O4/c1-3-5-7-21-16(23)14(15(22)19-17(21)24)13(4-2)18-6-8-20-9-11-25-12-10-20/h23H,3-12H2,1-2H3,(H,19,22,24)/b18-13+
InChIKeyZDHKDOJKVDLFIB-QGOAFFKASA-N
MW352.44 g/mol
LogP0.57
Rot. Bonds8

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

1-butyl-5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 4270300) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-butyl-5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID4270300
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name1-butyl-5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/CCN2CCOCC2)c(=O)[nH]c1=O
InChIInChI=1S/C17H28N4O4/c1-3-5-7-21-16(23)14(15(22)19-17(21)24)13(4-2)18-6-8-20-9-11-25-12-10-20/h23H,3-12H2,1-2H3,(H,19,22,24)/b18-13+
InChIKeyZDHKDOJKVDLFIB-QGOAFFKASA-N
XLogP0.57
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-butyl-5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 4270300) is 1-butyl-5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(/C(CC)=N/CCN2CCOCC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is ZDHKDOJKVDLFIB-QGOAFFKASA-N. The full InChI is InChI=1S/C17H28N4O4/c1-3-5-7-21-16(23)14(15(22)19-17(21)24)13(4-2)18-6-8-20-9-11-25-12-10-20/h23H,3-12H2,1-2H3,(H,19,22,24)/b18-13+.
What are the key properties of 1-butyl-5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-butyl-5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 352.44 g/mol, XLogP of 0.57, 8 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-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 4270300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).