1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione

C24H27N3O6 — CID 135900847

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(O)c(/C=N/[C@H](CO)Cc3ccccc3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C24H27N3O6/c1-32-20-9-8-17(13-21(20)33-2)10-11-27-23(30)19(22(29)26-24(27)31)14-25-18(15-28)12-16-6-4-3-5-7-16/h3-9,13-14,18,28,30H,10-12,15H2,1-2H3,(H,26,29,31)/b25-14+/t18-/m0/s1
InChIKeyLJVVRLRMVUBEHL-MJDKSPQASA-N
MW453.50 g/mol
LogP1.52
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione (PubChem CID 135900847) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione
PubChem CID135900847
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(O)c(/C=N/[C@H](CO)Cc3ccccc3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C24H27N3O6/c1-32-20-9-8-17(13-21(20)33-2)10-11-27-23(30)19(22(29)26-24(27)31)14-25-18(15-28)12-16-6-4-3-5-7-16/h3-9,13-14,18,28,30H,10-12,15H2,1-2H3,(H,26,29,31)/b25-14+/t18-/m0/s1
InChIKeyLJVVRLRMVUBEHL-MJDKSPQASA-N
XLogP1.52
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1401889
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135597149
N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135429727
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 1311695
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 1322607
6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 136815832
5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate
CID 4977134
6-hydroxy-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 135895720
4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 137070678
6-hydroxy-5-(naphthalen-1-yliminomethyl)-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 137073461
1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione
CID 2840187
1-[3-(3,4-dimethoxyphenyl)propyl]-6-hydroxypyrimidine-2,4-dione
CID 54167729

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione (CID 135900847) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione is COc1ccc(CCn2c(O)c(/C=N/[C@H](CO)Cc3ccccc3)c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione?
The InChIKey is LJVVRLRMVUBEHL-MJDKSPQASA-N. The full InChI is InChI=1S/C24H27N3O6/c1-32-20-9-8-17(13-21(20)33-2)10-11-27-23(30)19(22(29)26-24(27)31)14-25-18(15-28)12-16-6-4-3-5-7-16/h3-9,13-14,18,28,30H,10-12,15H2,1-2H3,(H,26,29,31)/b25-14+/t18-/m0/s1.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione?
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione has a molecular weight of 453.50 g/mol, XLogP of 1.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135900847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).