5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione

C21H22N4O4 — CID 4562351

IUPAC5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(O)c(/C(C)=N/c3cccc(N(C)C)c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H22N4O4/c1-13(22-14-6-5-7-16(12-14)24(2)3)18-19(26)23-21(28)25(20(18)27)15-8-10-17(29-4)11-9-15/h5-12,27H,1-4H3,(H,23,26,28)/b22-13+
InChIKeyRMMPEZDSILJOSX-LPYMAVHISA-N
MW394.43 g/mol
LogP2.45
Rot. Bonds5

About 5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione

5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione (PubChem CID 4562351) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
PubChem CID4562351
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(O)c(/C(C)=N/c3cccc(N(C)C)c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H22N4O4/c1-13(22-14-6-5-7-16(12-14)24(2)3)18-19(26)23-21(28)25(20(18)27)15-8-10-17(29-4)11-9-15/h5-12,27H,1-4H3,(H,23,26,28)/b22-13+
InChIKeyRMMPEZDSILJOSX-LPYMAVHISA-N
XLogP2.45
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione (CID 4562351) is 5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione is COc1ccc(-n2c(O)c(/C(C)=N/c3cccc(N(C)C)c3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The InChIKey is RMMPEZDSILJOSX-LPYMAVHISA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13(22-14-6-5-7-16(12-14)24(2)3)18-19(26)23-21(28)25(20(18)27)15-8-10-17(29-4)11-9-15/h5-12,27H,1-4H3,(H,23,26,28)/b22-13+.
What are the key properties of 5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione has a molecular weight of 394.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 4562351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).