1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione

C17H28N2O3 — CID 166946423

IUPAC1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione
SMILESCC1CC(C)C(OCCCCCCn2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C17H28N2O3/c1-13-11-14(2)15(12-13)22-10-6-4-3-5-8-19-9-7-16(20)18-17(19)21/h7,9,13-15H,3-6,8,10-12H2,1-2H3,(H,18,20,21)
InChIKeyMOFROANKARXDEJ-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.55
Rot. Bonds8

About 1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione

1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione (PubChem CID 166946423) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione
PubChem CID166946423
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione
SMILESCC1CC(C)C(OCCCCCCn2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C17H28N2O3/c1-13-11-14(2)15(12-13)22-10-6-4-3-5-8-19-9-7-16(20)18-17(19)21/h7,9,13-15H,3-6,8,10-12H2,1-2H3,(H,18,20,21)
InChIKeyMOFROANKARXDEJ-UHFFFAOYSA-N
XLogP2.55
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione (CID 166946423) is 1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione is CC1CC(C)C(OCCCCCCn2ccc(=O)[nH]c2=O)C1.
What is the InChIKey of 1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione?
The InChIKey is MOFROANKARXDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-13-11-14(2)15(12-13)22-10-6-4-3-5-8-19-9-7-16(20)18-17(19)21/h7,9,13-15H,3-6,8,10-12H2,1-2H3,(H,18,20,21).
What are the key properties of 1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione?
1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione has a molecular weight of 308.42 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione is sourced from PubChem (CID 166946423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).