1-butyl-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-2,4-dione

C17H28N4O3 — CID 3833960

IUPAC1-butyl-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(C)=N/CCN2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C17H28N4O3/c1-3-4-11-21-16(23)14(15(22)19-17(21)24)13(2)18-8-12-20-9-6-5-7-10-20/h23H,3-12H2,1-2H3,(H,19,22,24)/b18-13+
InChIKeyHERJJANLULEEHY-QGOAFFKASA-N
MW336.44 g/mol
LogP1.34
Rot. Bonds7

About 1-butyl-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-2,4-dione

1-butyl-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-2,4-dione (PubChem CID 3833960) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-2,4-dione
PubChem CID3833960
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name1-butyl-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(C)=N/CCN2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C17H28N4O3/c1-3-4-11-21-16(23)14(15(22)19-17(21)24)13(2)18-8-12-20-9-6-5-7-10-20/h23H,3-12H2,1-2H3,(H,19,22,24)/b18-13+
InChIKeyHERJJANLULEEHY-QGOAFFKASA-N
XLogP1.34
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-butyl-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-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-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-2,4-dione?
The IUPAC name of 1-butyl-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-2,4-dione (CID 3833960) is 1-butyl-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-2,4-dione is CCCCn1c(O)c(/C(C)=N/CCN2CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-2,4-dione?
The InChIKey is HERJJANLULEEHY-QGOAFFKASA-N. The full InChI is InChI=1S/C17H28N4O3/c1-3-4-11-21-16(23)14(15(22)19-17(21)24)13(2)18-8-12-20-9-6-5-7-10-20/h23H,3-12H2,1-2H3,(H,19,22,24)/b18-13+.
What are the key properties of 1-butyl-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-2,4-dione?
1-butyl-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-2,4-dione has a molecular weight of 336.44 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-5-[C-methyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]pyrimidine-2,4-dione is sourced from PubChem (CID 3833960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).