3-[(3-chloro-4-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione

C14H14ClFN2O2 — CID 103041459

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1ccc(=O)n(Cc2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C14H14ClFN2O2/c1-2-6-17-7-5-13(19)18(14(17)20)9-10-3-4-12(16)11(15)8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKeyZRERDKQWUDNPGL-UHFFFAOYSA-N
MW296.73 g/mol
LogP2.26
Rot. Bonds4

About 3-[(3-chloro-4-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione

3-[(3-chloro-4-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione (PubChem CID 103041459) has the molecular formula C14H14ClFN2O2 and a molecular weight of 296.73 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione
PubChem CID103041459
Molecular FormulaC14H14ClFN2O2
Molecular Weight296.73 g/mol
Exact Mass296.07
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1ccc(=O)n(Cc2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C14H14ClFN2O2/c1-2-6-17-7-5-13(19)18(14(17)20)9-10-3-4-12(16)11(15)8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKeyZRERDKQWUDNPGL-UHFFFAOYSA-N
XLogP2.26
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione (CID 103041459) is 3-[(3-chloro-4-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione is CCCn1ccc(=O)n(Cc2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione?
The InChIKey is ZRERDKQWUDNPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2/c1-2-6-17-7-5-13(19)18(14(17)20)9-10-3-4-12(16)11(15)8-10/h3-5,7-8H,2,6,9H2,1H3.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione?
3-[(3-chloro-4-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione has a molecular weight of 296.73 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 103041459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).