1-(cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione

C21H26N2O3 — CID 24739081

IUPAC1-(cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2=CCCC2)c1
InChIInChI=1S/C21H26N2O3/c1-13(2)18-19(24)22-21(25)23(12-16-7-5-6-8-16)20(18)26-17-10-14(3)9-15(4)11-17/h7,9-11,13H,5-6,8,12H2,1-4H3,(H,22,24,25)
InChIKeyIDKAQKKABQCPDY-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.18
Rot. Bonds5

About 1-(cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione

1-(cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 24739081) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID24739081
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-(cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2=CCCC2)c1
InChIInChI=1S/C21H26N2O3/c1-13(2)18-19(24)22-21(25)23(12-16-7-5-6-8-16)20(18)26-17-10-14(3)9-15(4)11-17/h7,9-11,13H,5-6,8,12H2,1-4H3,(H,22,24,25)
InChIKeyIDKAQKKABQCPDY-UHFFFAOYSA-N
XLogP4.18
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-(cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione (CID 24739081) is 1-(cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-(cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione is Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2=CCCC2)c1.
What is the InChIKey of 1-(cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is IDKAQKKABQCPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13(2)18-19(24)22-21(25)23(12-16-7-5-6-8-16)20(18)26-17-10-14(3)9-15(4)11-17/h7,9-11,13H,5-6,8,12H2,1-4H3,(H,22,24,25).
What are the key properties of 1-(cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione?
1-(cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 354.45 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 24739081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).