1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one

C25H26N4O2S — CID 4555692

IUPAC1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCC(Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(-c2ccc(C)c(C)c2)c(=S)[nH]c1=O
InChIInChI=1S/C25H26N4O2S/c1-4-18(12-17-13-27-22-8-6-5-7-20(17)22)26-14-21-23(30)28-25(32)29(24(21)31)19-10-9-15(2)16(3)11-19/h5-11,13-14,18,27,31H,4,12H2,1-3H3,(H,28,30,32)/b26-14+
InChIKeyQAKRIONTPXPCQK-VULFUBBASA-N
MW446.58 g/mol
LogP5.14
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one

1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 4555692) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID4555692
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCC(Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(-c2ccc(C)c(C)c2)c(=S)[nH]c1=O
InChIInChI=1S/C25H26N4O2S/c1-4-18(12-17-13-27-22-8-6-5-7-20(17)22)26-14-21-23(30)28-25(32)29(24(21)31)19-10-9-15(2)16(3)11-19/h5-11,13-14,18,27,31H,4,12H2,1-3H3,(H,28,30,32)/b26-14+
InChIKeyQAKRIONTPXPCQK-VULFUBBASA-N
XLogP5.14
TPSA86.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione
CID 135899979
6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 136815832
methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135651387
6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 171982490
(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135937391
methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 3524524
methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5160484
(2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135957728
methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5113635

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 4555692) is 1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one is CCC(Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(-c2ccc(C)c(C)c2)c(=S)[nH]c1=O.
What is the InChIKey of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is QAKRIONTPXPCQK-VULFUBBASA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-4-18(12-17-13-27-22-8-6-5-7-20(17)22)26-14-21-23(30)28-25(32)29(24(21)31)19-10-9-15(2)16(3)11-19/h5-11,13-14,18,27,31H,4,12H2,1-3H3,(H,28,30,32)/b26-14+.
What are the key properties of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 446.58 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4555692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).