6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione

C25H26N4O3 — CID 136815832

IUPAC6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione
SMILESCC[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H26N4O3/c1-2-19(14-18-15-27-22-11-7-6-10-20(18)22)26-16-21-23(30)28-25(32)29(24(21)31)13-12-17-8-4-3-5-9-17/h3-11,15-16,19,27,31H,2,12-14H2,1H3,(H,28,30,32)/b26-16+/t19-/m0/s1
InChIKeyRWEHTFANKGRNTP-JHKMYFMNSA-N
MW430.51 g/mol
LogP3.41
Rot. Bonds8

About 6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione

6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione (PubChem CID 136815832) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione
PubChem CID136815832
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione
SMILESCC[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H26N4O3/c1-2-19(14-18-15-27-22-11-7-6-10-20(18)22)26-16-21-23(30)28-25(32)29(24(21)31)13-12-17-8-4-3-5-9-17/h3-11,15-16,19,27,31H,2,12-14H2,1H3,(H,28,30,32)/b26-16+/t19-/m0/s1
InChIKeyRWEHTFANKGRNTP-JHKMYFMNSA-N
XLogP3.41
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione
CID 135899979
1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 3697230
1-(3-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 3647891
1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 4639308
1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4555692
6-hydroxy-5-(naphthalen-1-yliminomethyl)-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 137073461
(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135937391
1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione
CID 2840187
methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 3524524
methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135651387
(2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135957728
6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 4969728

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione (CID 136815832) is 6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione is CC[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione?
The InChIKey is RWEHTFANKGRNTP-JHKMYFMNSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-2-19(14-18-15-27-22-11-7-6-10-20(18)22)26-16-21-23(30)28-25(32)29(24(21)31)13-12-17-8-4-3-5-9-17/h3-11,15-16,19,27,31H,2,12-14H2,1H3,(H,28,30,32)/b26-16+/t19-/m0/s1.
What are the key properties of 6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione?
6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione has a molecular weight of 430.51 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 136815832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).