5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione

C23H33N3O4 — CID 136828572

IUPAC5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
SMILESCCCC[C@@H](CC)COCCC/N=C(\C)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H33N3O4/c1-4-6-11-18(5-2)16-30-15-10-14-24-17(3)20-21(27)25-23(29)26(22(20)28)19-12-8-7-9-13-19/h7-9,12-13,18,28H,4-6,10-11,14-16H2,1-3H3,(H,25,27,29)/b24-17+/t18-/m1/s1
InChIKeyOLBRBXJKEFJAAG-ZDSQJECRSA-N
MW415.53 g/mol
LogP3.66
Rot. Bonds12

About 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione

5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione (PubChem CID 136828572) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
PubChem CID136828572
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
SMILESCCCC[C@@H](CC)COCCC/N=C(\C)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H33N3O4/c1-4-6-11-18(5-2)16-30-15-10-14-24-17(3)20-21(27)25-23(29)26(22(20)28)19-12-8-7-9-13-19/h7-9,12-13,18,28H,4-6,10-11,14-16H2,1-3H3,(H,25,27,29)/b24-17+/t18-/m1/s1
InChIKeyOLBRBXJKEFJAAG-ZDSQJECRSA-N
XLogP3.66
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The IUPAC name of 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione (CID 136828572) is 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The canonical SMILES for 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione is CCCC[C@@H](CC)COCCC/N=C(\C)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The InChIKey is OLBRBXJKEFJAAG-ZDSQJECRSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-4-6-11-18(5-2)16-30-15-10-14-24-17(3)20-21(27)25-23(29)26(22(20)28)19-12-8-7-9-13-19/h7-9,12-13,18,28H,4-6,10-11,14-16H2,1-3H3,(H,25,27,29)/b24-17+/t18-/m1/s1.
What are the key properties of 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione has a molecular weight of 415.53 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 136828572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).