5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione

C15H12FN3O4 — CID 71969989

IUPAC5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione
SMILESCC(=O)c1cn(Cc2nc3cc(F)ccc3o2)c(=O)n(C)c1=O
InChIInChI=1S/C15H12FN3O4/c1-8(20)10-6-19(15(22)18(2)14(10)21)7-13-17-11-5-9(16)3-4-12(11)23-13/h3-6H,7H2,1-2H3
InChIKeyIYERRPJFCMGTOW-UHFFFAOYSA-N
MW317.28 g/mol
LogP1.08
Rot. Bonds3

About 5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione

5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione (PubChem CID 71969989) has the molecular formula C15H12FN3O4 and a molecular weight of 317.28 g/mol. Its IUPAC name is 5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione
PubChem CID71969989
Molecular FormulaC15H12FN3O4
Molecular Weight317.28 g/mol
Exact Mass317.08
IUPAC Name5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione
SMILESCC(=O)c1cn(Cc2nc3cc(F)ccc3o2)c(=O)n(C)c1=O
InChIInChI=1S/C15H12FN3O4/c1-8(20)10-6-19(15(22)18(2)14(10)21)7-13-17-11-5-9(16)3-4-12(11)23-13/h3-6H,7H2,1-2H3
InChIKeyIYERRPJFCMGTOW-UHFFFAOYSA-N
XLogP1.08
TPSA87.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione (CID 71969989) is 5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione is CC(=O)c1cn(Cc2nc3cc(F)ccc3o2)c(=O)n(C)c1=O.
What is the InChIKey of 5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is IYERRPJFCMGTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4/c1-8(20)10-6-19(15(22)18(2)14(10)21)7-13-17-11-5-9(16)3-4-12(11)23-13/h3-6H,7H2,1-2H3.
What are the key properties of 5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione?
5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 317.28 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 71969989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).