6-hydroxy-5-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione

C20H26N4O4 — CID 135680734

IUPAC6-hydroxy-5-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccccc1C(C/N=C/c1c(O)n(C)c(=O)n(C)c1=O)N1CCCC1
InChIInChI=1S/C20H26N4O4/c1-22-18(25)15(19(26)23(2)20(22)27)12-21-13-16(24-10-6-7-11-24)14-8-4-5-9-17(14)28-3/h4-5,8-9,12,16,25H,6-7,10-11,13H2,1-3H3/b21-12+
InChIKeyYYWQNUVRPSNTQF-CIAFOILYSA-N
MW386.45 g/mol
LogP1.05
Rot. Bonds6

About 6-hydroxy-5-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione

6-hydroxy-5-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 135680734) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 6-hydroxy-5-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID135680734
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name6-hydroxy-5-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccccc1C(C/N=C/c1c(O)n(C)c(=O)n(C)c1=O)N1CCCC1
InChIInChI=1S/C20H26N4O4/c1-22-18(25)15(19(26)23(2)20(22)27)12-21-13-16(24-10-6-7-11-24)14-8-4-5-9-17(14)28-3/h4-5,8-9,12,16,25H,6-7,10-11,13H2,1-3H3/b21-12+
InChIKeyYYWQNUVRPSNTQF-CIAFOILYSA-N
XLogP1.05
TPSA89.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-6-methoxyphenol
CID 135757753
2-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-4-nitrophenol
CID 135758161
2-methoxy-6-[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]iminomethyl]phenol
CID 135758285
2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111029003
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111029037
ethyl 3-(2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
CID 64527619
ethyl 3-(2-methoxyphenyl)-3-piperidin-1-ylpropanoate
CID 64542045
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111322832
1-(cyclobutylmethyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111029013
1-tert-butyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111054364
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111028977
2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111054383

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione (CID 135680734) is 6-hydroxy-5-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione is COc1ccccc1C(C/N=C/c1c(O)n(C)c(=O)n(C)c1=O)N1CCCC1.
What is the InChIKey of 6-hydroxy-5-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is YYWQNUVRPSNTQF-CIAFOILYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-22-18(25)15(19(26)23(2)20(22)27)12-21-13-16(24-10-6-7-11-24)14-8-4-5-9-17(14)28-3/h4-5,8-9,12,16,25H,6-7,10-11,13H2,1-3H3/b21-12+.
What are the key properties of 6-hydroxy-5-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione?
6-hydroxy-5-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 386.45 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 135680734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).