6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione

C23H24F2N4O4 — CID 42926185

IUPAC6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCC(Nc1ccc(OC(F)F)c(Cc2ccccc2)c1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C23H24F2N4O4/c1-13(19(30)18-20(26)28(2)23(32)29(3)21(18)31)27-16-9-10-17(33-22(24)25)15(12-16)11-14-7-5-4-6-8-14/h4-10,12-13,22,27H,11,26H2,1-3H3
InChIKeyZLJATWLVOIBZNE-UHFFFAOYSA-N
MW458.47 g/mol
LogP2.54
Rot. Bonds8

About 6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 42926185) has the molecular formula C23H24F2N4O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is 6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID42926185
Molecular FormulaC23H24F2N4O4
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Name6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCC(Nc1ccc(OC(F)F)c(Cc2ccccc2)c1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C23H24F2N4O4/c1-13(19(30)18-20(26)28(2)23(32)29(3)21(18)31)27-16-9-10-17(33-22(24)25)15(12-16)11-14-7-5-4-6-8-14/h4-10,12-13,22,27H,11,26H2,1-3H3
InChIKeyZLJATWLVOIBZNE-UHFFFAOYSA-N
XLogP2.54
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide
CID 40799323
N-[3-benzyl-4-(difluoromethoxy)phenyl]-1-methylpyrrole-2-carboxamide
CID 55447606
6-amino-5-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55351827
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-(3-fluorophenyl)acetamide
CID 18288051
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-ethoxyacetamide
CID 134032534
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 24525173
N-[3-benzyl-4-(difluoromethoxy)phenyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide
CID 24612450
N-[3-benzyl-4-(difluoromethoxy)phenyl]-4-[(carbamoylamino)methyl]benzamide
CID 24533543
N-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 39977363
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 18207459
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 55607654
N-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methylsulfonylbenzamide
CID 24525215

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione (CID 42926185) is 6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione is CC(Nc1ccc(OC(F)F)c(Cc2ccccc2)c1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is ZLJATWLVOIBZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O4/c1-13(19(30)18-20(26)28(2)23(32)29(3)21(18)31)27-16-9-10-17(33-22(24)25)15(12-16)11-14-7-5-4-6-8-14/h4-10,12-13,22,27H,11,26H2,1-3H3.
What are the key properties of 6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 458.47 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 42926185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).