1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione

C21H20ClN5O3 — CID 135974367

IUPAC1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccccc2Cl)c(O)c1/C=N/N1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C21H20ClN5O3/c22-16-7-1-2-9-18(16)27-20(29)15(19(28)25-21(27)30)13-24-26-11-4-3-8-17(26)14-6-5-10-23-12-14/h1-2,5-7,9-10,12-13,17,29H,3-4,8,11H2,(H,25,28,30)/b24-13+/t17-/m1/s1
InChIKeyWHDXBIDTJBDVJH-ZRWQFTNJSA-N
MW425.88 g/mol
LogP2.84
Rot. Bonds4

About 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione

1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione (PubChem CID 135974367) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione
PubChem CID135974367
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccccc2Cl)c(O)c1/C=N/N1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C21H20ClN5O3/c22-16-7-1-2-9-18(16)27-20(29)15(19(28)25-21(27)30)13-24-26-11-4-3-8-17(26)14-6-5-10-23-12-14/h1-2,5-7,9-10,12-13,17,29H,3-4,8,11H2,(H,25,28,30)/b24-13+/t17-/m1/s1
InChIKeyWHDXBIDTJBDVJH-ZRWQFTNJSA-N
XLogP2.84
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135544677
1-(3-chlorophenyl)-6-hydroxy-5-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 1386333
6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 3312657
1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol
CID 135517080
1-(furan-2-ylmethyl)-6-hydroxy-5-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione
CID 135915594
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-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135749674
3-[(2-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one
CID 5062734
1-(2-chlorophenyl)-6-hydroxy-5-[(2-hydroxyethylhydrazinylidene)methyl]pyrimidine-2,4-dione
CID 4288914
3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate
CID 135947989

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione (CID 135974367) is 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2ccccc2Cl)c(O)c1/C=N/N1CCCC[C@@H]1c1cccnc1.
What is the InChIKey of 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione?
The InChIKey is WHDXBIDTJBDVJH-ZRWQFTNJSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c22-16-7-1-2-9-18(16)27-20(29)15(19(28)25-21(27)30)13-24-26-11-4-3-8-17(26)14-6-5-10-23-12-14/h1-2,5-7,9-10,12-13,17,29H,3-4,8,11H2,(H,25,28,30)/b24-13+/t17-/m1/s1.
What are the key properties of 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione?
1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione has a molecular weight of 425.88 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135974367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).