1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione

C17H29N3O3 — CID 3251903

IUPAC1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCCCCC/N=C(\CC)c1c(O)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C17H29N3O3/c1-4-7-9-10-11-18-13(6-3)14-15(21)19-17(23)20(16(14)22)12-8-5-2/h22H,4-12H2,1-3H3,(H,19,21,23)/b18-13+
InChIKeyHAMBDJQIBDNKBB-QGOAFFKASA-N
MW323.44 g/mol
LogP2.82
Rot. Bonds10

About 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione

1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 3251903) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID3251903
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCCCCC/N=C(\CC)c1c(O)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C17H29N3O3/c1-4-7-9-10-11-18-13(6-3)14-15(21)19-17(23)20(16(14)22)12-8-5-2/h22H,4-12H2,1-3H3,(H,19,21,23)/b18-13+
InChIKeyHAMBDJQIBDNKBB-QGOAFFKASA-N
XLogP2.82
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione 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 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione (CID 3251903) is 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione is CCCCCC/N=C(\CC)c1c(O)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is HAMBDJQIBDNKBB-QGOAFFKASA-N. The full InChI is InChI=1S/C17H29N3O3/c1-4-7-9-10-11-18-13(6-3)14-15(21)19-17(23)20(16(14)22)12-8-5-2/h22H,4-12H2,1-3H3,(H,19,21,23)/b18-13+.
What are the key properties of 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione?
1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 323.44 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3251903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).