1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione

C23H21ClN4O3 — CID 3697230

IUPAC1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
SMILESCCC(Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H21ClN4O3/c1-2-16(11-14-12-26-20-6-4-3-5-18(14)20)25-13-19-21(29)27-23(31)28(22(19)30)17-9-7-15(24)8-10-17/h3-10,12-13,16,26,30H,2,11H2,1H3,(H,27,29,31)/b25-13+
InChIKeyZCIIYCITAPQBHU-DHRITJCHSA-N
MW436.90 g/mol
LogP3.81
Rot. Bonds6

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

1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione (PubChem CID 3697230) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
PubChem CID3697230
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
SMILESCCC(Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H21ClN4O3/c1-2-16(11-14-12-26-20-6-4-3-5-18(14)20)25-13-19-21(29)27-23(31)28(22(19)30)17-9-7-15(24)8-10-17/h3-10,12-13,16,26,30H,2,11H2,1H3,(H,27,29,31)/b25-13+
InChIKeyZCIIYCITAPQBHU-DHRITJCHSA-N
XLogP3.81
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.81
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

1-(3-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 3647891
1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4555692
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
1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 4639308
methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135651387
methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 3524524
(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135937391
(2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid
CID 135957733
1-(4-chlorophenyl)-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 3736130
2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid
CID 135652602
1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione
CID 135974368

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione (CID 3697230) is 1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione is CCC(Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione?
The InChIKey is ZCIIYCITAPQBHU-DHRITJCHSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-2-16(11-14-12-26-20-6-4-3-5-18(14)20)25-13-19-21(29)27-23(31)28(22(19)30)17-9-7-15(24)8-10-17/h3-10,12-13,16,26,30H,2,11H2,1H3,(H,27,29,31)/b25-13+.
What are the key properties of 1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione?
1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione has a molecular weight of 436.90 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 3697230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).