1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione

C20H22N2O3 — CID 25159518

IUPAC1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(C(=O)c2c(C)c(=O)[nH]c(=O)n2CC2CC=CC2)c1
InChIInChI=1S/C20H22N2O3/c1-12-8-13(2)10-16(9-12)18(23)17-14(3)19(24)21-20(25)22(17)11-15-6-4-5-7-15/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,21,24,25)
InChIKeyYFWHCAZHAAOGDR-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.66
Rot. Bonds4

About 1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione

1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione (PubChem CID 25159518) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione
PubChem CID25159518
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(C(=O)c2c(C)c(=O)[nH]c(=O)n2CC2CC=CC2)c1
InChIInChI=1S/C20H22N2O3/c1-12-8-13(2)10-16(9-12)18(23)17-14(3)19(24)21-20(25)22(17)11-15-6-4-5-7-15/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,21,24,25)
InChIKeyYFWHCAZHAAOGDR-UHFFFAOYSA-N
XLogP2.66
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.66
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-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione (CID 25159518) is 1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione is Cc1cc(C)cc(C(=O)c2c(C)c(=O)[nH]c(=O)n2CC2CC=CC2)c1.
What is the InChIKey of 1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione?
The InChIKey is YFWHCAZHAAOGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-12-8-13(2)10-16(9-12)18(23)17-14(3)19(24)21-20(25)22(17)11-15-6-4-5-7-15/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,21,24,25).
What are the key properties of 1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione?
1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione has a molecular weight of 338.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 25159518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).