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

C11H8ClFN2O2 — CID 103041458

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(Cc2ccc(F)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C11H8ClFN2O2/c12-8-5-7(1-2-9(8)13)6-15-4-3-10(16)14-11(15)17/h1-5H,6H2,(H,14,16,17)
InChIKeyXBHAQCCJTALJIR-UHFFFAOYSA-N
MW254.65 g/mol
LogP1.38
Rot. Bonds2

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

1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 103041458) has the molecular formula C11H8ClFN2O2 and a molecular weight of 254.65 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione
PubChem CID103041458
Molecular FormulaC11H8ClFN2O2
Molecular Weight254.65 g/mol
Exact Mass254.03
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(Cc2ccc(F)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C11H8ClFN2O2/c12-8-5-7(1-2-9(8)13)6-15-4-3-10(16)14-11(15)17/h1-5H,6H2,(H,14,16,17)
InChIKeyXBHAQCCJTALJIR-UHFFFAOYSA-N
XLogP1.38
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione (CID 103041458) is 1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione is O=c1ccn(Cc2ccc(F)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is XBHAQCCJTALJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2/c12-8-5-7(1-2-9(8)13)6-15-4-3-10(16)14-11(15)17/h1-5H,6H2,(H,14,16,17).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione?
1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 254.65 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 103041458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).