6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione

C20H22N4O3 — CID 135899979

IUPAC6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C=N/[C@H](CC)Cc2c[nH]c3ccccc23)c(=O)[nH]c1=O
InChIInChI=1S/C20H22N4O3/c1-3-9-24-19(26)16(18(25)23-20(24)27)12-21-14(4-2)10-13-11-22-17-8-6-5-7-15(13)17/h3,5-8,11-12,14,22,26H,1,4,9-10H2,2H3,(H,23,25,27)/b21-12+/t14-/m1/s1
InChIKeyQFUFWNSKKCFSAC-STCDJXRXSA-N
MW366.42 g/mol
LogP2.35
Rot. Bonds7

About 6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione

6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 135899979) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID135899979
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C=N/[C@H](CC)Cc2c[nH]c3ccccc23)c(=O)[nH]c1=O
InChIInChI=1S/C20H22N4O3/c1-3-9-24-19(26)16(18(25)23-20(24)27)12-21-14(4-2)10-13-11-22-17-8-6-5-7-15(13)17/h3,5-8,11-12,14,22,26H,1,4,9-10H2,2H3,(H,23,25,27)/b21-12+/t14-/m1/s1
InChIKeyQFUFWNSKKCFSAC-STCDJXRXSA-N
XLogP2.35
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 136815832
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
(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-[[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
1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione
CID 2840187
methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5160484
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 6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione (CID 135899979) is 6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C=N/[C@H](CC)Cc2c[nH]c3ccccc23)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is QFUFWNSKKCFSAC-STCDJXRXSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-3-9-24-19(26)16(18(25)23-20(24)27)12-21-14(4-2)10-13-11-22-17-8-6-5-7-15(13)17/h3,5-8,11-12,14,22,26H,1,4,9-10H2,2H3,(H,23,25,27)/b21-12+/t14-/m1/s1.
What are the key properties of 6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione?
6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 366.42 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 135899979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).