5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione

C22H23N3O3 — CID 3795366

IUPAC5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCC/C(=N\C(C)c1ccccc1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H23N3O3/c1-4-18(23-15(3)16-8-6-5-7-9-16)19-20(26)24-22(28)25(21(19)27)17-12-10-14(2)11-13-17/h5-13,15,27H,4H2,1-3H3,(H,24,26,28)/b23-18+
InChIKeyNEPOPORDZQJWTD-PTGBLXJZSA-N
MW377.44 g/mol
LogP3.50
Rot. Bonds5

About 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione

5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (PubChem CID 3795366) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
PubChem CID3795366
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCC/C(=N\C(C)c1ccccc1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H23N3O3/c1-4-18(23-15(3)16-8-6-5-7-9-16)19-20(26)24-22(28)25(21(19)27)17-12-10-14(2)11-13-17/h5-13,15,27H,4H2,1-3H3,(H,24,26,28)/b23-18+
InChIKeyNEPOPORDZQJWTD-PTGBLXJZSA-N
XLogP3.50
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (CID 3795366) is 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is CC/C(=N\C(C)c1ccccc1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is NEPOPORDZQJWTD-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-4-18(23-15(3)16-8-6-5-7-9-16)19-20(26)24-22(28)25(21(19)27)17-12-10-14(2)11-13-17/h5-13,15,27H,4H2,1-3H3,(H,24,26,28)/b23-18+.
What are the key properties of 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 377.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3795366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).