3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate

C22H23N5O4 — CID 135947989

IUPAC3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate
SMILESCOc1ccc(-n2c([O-])c(/C=N/N3CCCCC3c3ccc[nH+]c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C22H23N5O4/c1-31-17-9-7-16(8-10-17)27-21(29)18(20(28)25-22(27)30)14-24-26-12-3-2-6-19(26)15-5-4-11-23-13-15/h4-5,7-11,13-14,19,29H,2-3,6,12H2,1H3,(H,25,28,30)/b24-14+
InChIKeyRUPQNSCZHNSKEZ-ZVHZXABRSA-N
MW421.46 g/mol
LogP0.98
Rot. Bonds5

About 3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate

3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate (PubChem CID 135947989) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate
PubChem CID135947989
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate
SMILESCOc1ccc(-n2c([O-])c(/C=N/N3CCCCC3c3ccc[nH+]c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C22H23N5O4/c1-31-17-9-7-16(8-10-17)27-21(29)18(20(28)25-22(27)30)14-24-26-12-3-2-6-19(26)15-5-4-11-23-13-15/h4-5,7-11,13-14,19,29H,2-3,6,12H2,1H3,(H,25,28,30)/b24-14+
InChIKeyRUPQNSCZHNSKEZ-ZVHZXABRSA-N
XLogP0.98
TPSA116.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol
CID 135517080
6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135544677
6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 3312657
6-hydroxy-1-(4-methoxyphenyl)-5-[(2-oxo-6-piperidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 137074119
6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 3415244
5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1402189
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
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)methyliminomethyl]pyrimidine-2,4-dione
CID 2844600
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844562

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate?
The IUPAC name of 3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate (CID 135947989) is 3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate.
What is the SMILES notation for 3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate?
The canonical SMILES for 3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate is COc1ccc(-n2c([O-])c(/C=N/N3CCCCC3c3ccc[nH+]c3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate?
The InChIKey is RUPQNSCZHNSKEZ-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-31-17-9-7-16(8-10-17)27-21(29)18(20(28)25-22(27)30)14-24-26-12-3-2-6-19(26)15-5-4-11-23-13-15/h4-5,7-11,13-14,19,29H,2-3,6,12H2,1H3,(H,25,28,30)/b24-14+.
What are the key properties of 3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate?
3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate has a molecular weight of 421.46 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate is sourced from PubChem (CID 135947989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).