1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol

C26H33N5O4 — CID 135517080

IUPAC1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol
SMILESCC(C)O.CCc1ccc(-n2c(O)c(/C=N/N3CCCCC3c3cccnc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C23H25N5O3.C3H8O/c1-2-16-8-10-18(11-9-16)28-22(30)19(21(29)26-23(28)31)15-25-27-13-4-3-7-20(27)17-6-5-12-24-14-17;1-3(2)4/h5-6,8-12,14-15,20,30H,2-4,7,13H2,1H3,(H,26,29,31);3-4H,1-2H3/b25-15+;
InChIKeyBPJNKTMDGRIRRS-BUWMAIPZSA-N
MW479.58 g/mol
LogP3.14
Rot. Bonds5

About 1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol

1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol (PubChem CID 135517080) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol.

Molecular Properties

Compound Name1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol
PubChem CID135517080
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol
SMILESCC(C)O.CCc1ccc(-n2c(O)c(/C=N/N3CCCCC3c3cccnc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C23H25N5O3.C3H8O/c1-2-16-8-10-18(11-9-16)28-22(30)19(21(29)26-23(28)31)15-25-27-13-4-3-7-20(27)17-6-5-12-24-14-17;1-3(2)4/h5-6,8-12,14-15,20,30H,2-4,7,13H2,1H3,(H,26,29,31);3-4H,1-2H3/b25-15+;
InChIKeyBPJNKTMDGRIRRS-BUWMAIPZSA-N
XLogP3.14
TPSA123.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.14
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-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione
CID 135974367
6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 3312657
6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135544677
6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 3415244
1-butyl-6-hydroxy-5-[(E)-[(2S)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135830646
1-butyl-6-hydroxy-5-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 136828579
1-(3-chlorophenyl)-6-hydroxy-5-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 1386333
1-(furan-2-ylmethyl)-6-hydroxy-5-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione
CID 135915594
3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate
CID 135947989
1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-hydroxyethylhydrazinylidene)methyl]pyrimidine-2,4-dione
CID 135469987
1-(4-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-2,4-dione
CID 135420673
6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
CID 136828933

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol?
The IUPAC name of 1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol (CID 135517080) is 1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol.
What is the SMILES notation for 1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol?
The canonical SMILES for 1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol is CC(C)O.CCc1ccc(-n2c(O)c(/C=N/N3CCCCC3c3cccnc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol?
The InChIKey is BPJNKTMDGRIRRS-BUWMAIPZSA-N. The full InChI is InChI=1S/C23H25N5O3.C3H8O/c1-2-16-8-10-18(11-9-16)28-22(30)19(21(29)26-23(28)31)15-25-27-13-4-3-7-20(27)17-6-5-12-24-14-17;1-3(2)4/h5-6,8-12,14-15,20,30H,2-4,7,13H2,1H3,(H,26,29,31);3-4H,1-2H3/b25-15+;.
What are the key properties of 1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol?
1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol has a molecular weight of 479.58 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol is sourced from PubChem (CID 135517080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).