6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione

C20H22N2O3 — CID 45272480

IUPAC6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(C(=O)c2ccccc2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIInChI=1S/C20H22N2O3/c1-13(2)16-17(18(23)15-10-4-3-5-11-15)22(20(25)21-19(16)24)12-14-8-6-7-9-14/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,21,24,25)
InChIKeyVQPKRPQIENNNKN-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.86
Rot. Bonds5

About 6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione

6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 45272480) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID45272480
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(C(=O)c2ccccc2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIInChI=1S/C20H22N2O3/c1-13(2)16-17(18(23)15-10-4-3-5-11-15)22(20(25)21-19(16)24)12-14-8-6-7-9-14/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,21,24,25)
InChIKeyVQPKRPQIENNNKN-UHFFFAOYSA-N
XLogP2.86
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.86
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 6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione (CID 45272480) is 6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione is CC(C)c1c(C(=O)c2ccccc2)n(CC2CC=CC2)c(=O)[nH]c1=O.
What is the InChIKey of 6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is VQPKRPQIENNNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13(2)16-17(18(23)15-10-4-3-5-11-15)22(20(25)21-19(16)24)12-14-8-6-7-9-14/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,21,24,25).
What are the key properties of 6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione?
6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 338.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 45272480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).