5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C17H21N3O3 — CID 662766

IUPAC5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCC/C(=N\C(C)c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H21N3O3/c1-5-13(18-11(2)12-9-7-6-8-10-12)14-15(21)19(3)17(23)20(4)16(14)22/h6-11,21H,5H2,1-4H3/b18-13+
InChIKeyYTOZWTBURFLIED-QGOAFFKASA-N
MW315.37 g/mol
LogP1.75
Rot. Bonds4

About 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 662766) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID662766
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCC/C(=N\C(C)c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H21N3O3/c1-5-13(18-11(2)12-9-7-6-8-10-12)14-15(21)19(3)17(23)20(4)16(14)22/h6-11,21H,5H2,1-4H3/b18-13+
InChIKeyYTOZWTBURFLIED-QGOAFFKASA-N
XLogP1.75
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 662766) is 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is CC/C(=N\C(C)c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is YTOZWTBURFLIED-QGOAFFKASA-N. The full InChI is InChI=1S/C17H21N3O3/c1-5-13(18-11(2)12-9-7-6-8-10-12)14-15(21)19(3)17(23)20(4)16(14)22/h6-11,21H,5H2,1-4H3/b18-13+.
What are the key properties of 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 315.37 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 662766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).