6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione

C13H21ClN2O2 — CID 113404730

IUPAC6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione
SMILESCCCCCCn1c(=O)[nH]c(Cl)c(CCC)c1=O
InChIInChI=1S/C13H21ClN2O2/c1-3-5-6-7-9-16-12(17)10(8-4-2)11(14)15-13(16)18/h3-9H2,1-2H3,(H,15,18)
InChIKeyGJOLHTMITNEWHI-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.72
Rot. Bonds7

About 6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione

6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione (PubChem CID 113404730) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione
PubChem CID113404730
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione
SMILESCCCCCCn1c(=O)[nH]c(Cl)c(CCC)c1=O
InChIInChI=1S/C13H21ClN2O2/c1-3-5-6-7-9-16-12(17)10(8-4-2)11(14)15-13(16)18/h3-9H2,1-2H3,(H,15,18)
InChIKeyGJOLHTMITNEWHI-UHFFFAOYSA-N
XLogP2.72
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-3-hexyl-5-propyl-1H-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

Related Compounds

6-chloro-3-(2-cyclobutylethyl)-5-propyl-1H-pyrimidine-2,4-dione
CID 113479595
6-chloro-3-[(2,2-dimethylcyclopropyl)methyl]-5-propyl-1H-pyrimidine-2,4-dione
CID 114109898
6-chloro-3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1H-pyrimidine-2,4-dione
CID 106040810
6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 113404475
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693
6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 10646611
1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid
CID 172765496
1-decyl-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115948792
6-chloro-3-(2,3-dihydro-1H-inden-2-yl)-5-propyl-1H-pyrimidine-2,4-dione
CID 107854464
1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one
CID 21438896
6-chloro-3-(3,5-dichloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-2,4-dione
CID 107581193
6-hydroxy-5-methyl-1-octylpyrimidine-2,4-dione
CID 112601536

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione (CID 113404730) is 6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione is CCCCCCn1c(=O)[nH]c(Cl)c(CCC)c1=O.
What is the InChIKey of 6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione?
The InChIKey is GJOLHTMITNEWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2/c1-3-5-6-7-9-16-12(17)10(8-4-2)11(14)15-13(16)18/h3-9H2,1-2H3,(H,15,18).
What are the key properties of 6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione?
6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione has a molecular weight of 272.78 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 113404730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).