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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Related Compounds

5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 3799458
5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 7369778
5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 917399
6-hydroxy-5-[(E)-C-methyl-N-(2-methylanilino)carbonimidoyl]-1-phenylpyrimidine-2,4-dione
CID 135679843
5-[N-[4-(diethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 4220139
1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione
CID 3729777
5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 3778494
N-[2-[1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)ethylideneamino]phenyl]acetamide
CID 3622738
1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3812265
5-[N-[2-(diethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3798909
6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 933886
5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate
CID 1414742

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).