6-benzyl-1-[(3-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione

C22H22ClFN2O4 — CID 52937552

IUPAC6-benzyl-1-[(3-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccccc2)n(COCc2cccc(Cl)c2F)c(=O)n(O)c1=O
InChIInChI=1S/C22H22ClFN2O4/c1-14(2)19-18(11-15-7-4-3-5-8-15)25(22(28)26(29)21(19)27)13-30-12-16-9-6-10-17(23)20(16)24/h3-10,14,29H,11-13H2,1-2H3
InChIKeyFNVKJUKZYUOHQW-UHFFFAOYSA-N
MW432.88 g/mol
LogP3.93
Rot. Bonds7

About 6-benzyl-1-[(3-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione

6-benzyl-1-[(3-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 52937552) has the molecular formula C22H22ClFN2O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is 6-benzyl-1-[(3-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-1-[(3-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID52937552
Molecular FormulaC22H22ClFN2O4
Molecular Weight432.88 g/mol
Exact Mass432.13
IUPAC Name6-benzyl-1-[(3-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccccc2)n(COCc2cccc(Cl)c2F)c(=O)n(O)c1=O
InChIInChI=1S/C22H22ClFN2O4/c1-14(2)19-18(11-15-7-4-3-5-8-15)25(22(28)26(29)21(19)27)13-30-12-16-9-6-10-17(23)20(16)24/h3-10,14,29H,11-13H2,1-2H3
InChIKeyFNVKJUKZYUOHQW-UHFFFAOYSA-N
XLogP3.93
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1-[(3-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-1-[(3-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione (CID 52937552) is 6-benzyl-1-[(3-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-1-[(3-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-1-[(3-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione is CC(C)c1c(Cc2ccccc2)n(COCc2cccc(Cl)c2F)c(=O)n(O)c1=O.
What is the InChIKey of 6-benzyl-1-[(3-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is FNVKJUKZYUOHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O4/c1-14(2)19-18(11-15-7-4-3-5-8-15)25(22(28)26(29)21(19)27)13-30-12-16-9-6-10-17(23)20(16)24/h3-10,14,29H,11-13H2,1-2H3.
What are the key properties of 6-benzyl-1-[(3-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione?
6-benzyl-1-[(3-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 432.88 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-[(3-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 52937552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).