1-[3-(4-chlorophenoxy)propyl]-5-methylpyrimidine-2,4-dione

C14H15ClN2O3 — CID 138454455

IUPAC1-[3-(4-chlorophenoxy)propyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCOc2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C14H15ClN2O3/c1-10-9-17(14(19)16-13(10)18)7-2-8-20-12-5-3-11(15)4-6-12/h3-6,9H,2,7-8H2,1H3,(H,16,18,19)
InChIKeyUJDJVRFIRHEOFM-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.97
Rot. Bonds5

About 1-[3-(4-chlorophenoxy)propyl]-5-methylpyrimidine-2,4-dione

1-[3-(4-chlorophenoxy)propyl]-5-methylpyrimidine-2,4-dione (PubChem CID 138454455) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)propyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)propyl]-5-methylpyrimidine-2,4-dione
PubChem CID138454455
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name1-[3-(4-chlorophenoxy)propyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCOc2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C14H15ClN2O3/c1-10-9-17(14(19)16-13(10)18)7-2-8-20-12-5-3-11(15)4-6-12/h3-6,9H,2,7-8H2,1H3,(H,16,18,19)
InChIKeyUJDJVRFIRHEOFM-UHFFFAOYSA-N
XLogP1.97
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.97
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-[3-(4-chlorophenoxy)propyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-5-methylpyrimidine-2,4-dione (CID 138454455) is 1-[3-(4-chlorophenoxy)propyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)propyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[3-(4-chlorophenoxy)propyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CCCOc2ccc(Cl)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[3-(4-chlorophenoxy)propyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is UJDJVRFIRHEOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-10-9-17(14(19)16-13(10)18)7-2-8-20-12-5-3-11(15)4-6-12/h3-6,9H,2,7-8H2,1H3,(H,16,18,19).
What are the key properties of 1-[3-(4-chlorophenoxy)propyl]-5-methylpyrimidine-2,4-dione?
1-[3-(4-chlorophenoxy)propyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 294.74 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)propyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 138454455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).