5-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione

C21H21N3O5 — CID 3719384

IUPAC5-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCOc1ccc(/N=C(\C)c2c(O)n(-c3ccc(C)cc3)c(=O)[nH]c2=O)c(OC)c1
InChIInChI=1S/C21H21N3O5/c1-12-5-7-14(8-6-12)24-20(26)18(19(25)23-21(24)27)13(2)22-16-10-9-15(28-3)11-17(16)29-4/h5-11,26H,1-4H3,(H,23,25,27)/b22-13+
InChIKeyXMYJDUOPVJKDGZ-LPYMAVHISA-N
MW395.42 g/mol
LogP2.70
Rot. Bonds5

About 5-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione

5-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (PubChem CID 3719384) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 5-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
PubChem CID3719384
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name5-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCOc1ccc(/N=C(\C)c2c(O)n(-c3ccc(C)cc3)c(=O)[nH]c2=O)c(OC)c1
InChIInChI=1S/C21H21N3O5/c1-12-5-7-14(8-6-12)24-20(26)18(19(25)23-21(24)27)13(2)22-16-10-9-15(28-3)11-17(16)29-4/h5-11,26H,1-4H3,(H,23,25,27)/b22-13+
InChIKeyXMYJDUOPVJKDGZ-LPYMAVHISA-N
XLogP2.70
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.70
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-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (CID 3719384) is 5-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is COc1ccc(/N=C(\C)c2c(O)n(-c3ccc(C)cc3)c(=O)[nH]c2=O)c(OC)c1.
What is the InChIKey of 5-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is XMYJDUOPVJKDGZ-LPYMAVHISA-N. The full InChI is InChI=1S/C21H21N3O5/c1-12-5-7-14(8-6-12)24-20(26)18(19(25)23-21(24)27)13(2)22-16-10-9-15(28-3)11-17(16)29-4/h5-11,26H,1-4H3,(H,23,25,27)/b22-13+.
What are the key properties of 5-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
5-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 395.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3719384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).