1-(4-chlorophenyl)-6-hydroxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyliminomethyl]pyrimidine-2,4-dione

C21H16ClN5O4 — CID 135653560

IUPAC1-(4-chlorophenyl)-6-hydroxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyliminomethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1/C=N/CCc1nc(-c2ccccc2)no1
InChIInChI=1S/C21H16ClN5O4/c22-14-6-8-15(9-7-14)27-20(29)16(19(28)25-21(27)30)12-23-11-10-17-24-18(26-31-17)13-4-2-1-3-5-13/h1-9,12,29H,10-11H2,(H,25,28,30)/b23-12+
InChIKeyLPSQLQMMXPVPOO-FSJBWODESA-N
MW437.84 g/mol
LogP2.60
Rot. Bonds6

About 1-(4-chlorophenyl)-6-hydroxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyliminomethyl]pyrimidine-2,4-dione

1-(4-chlorophenyl)-6-hydroxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyliminomethyl]pyrimidine-2,4-dione (PubChem CID 135653560) has the molecular formula C21H16ClN5O4 and a molecular weight of 437.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-hydroxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyliminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-hydroxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyliminomethyl]pyrimidine-2,4-dione
PubChem CID135653560
Molecular FormulaC21H16ClN5O4
Molecular Weight437.84 g/mol
Exact Mass437.09
IUPAC Name1-(4-chlorophenyl)-6-hydroxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyliminomethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1/C=N/CCc1nc(-c2ccccc2)no1
InChIInChI=1S/C21H16ClN5O4/c22-14-6-8-15(9-7-14)27-20(29)16(19(28)25-21(27)30)12-23-11-10-17-24-18(26-31-17)13-4-2-1-3-5-13/h1-9,12,29H,10-11H2,(H,25,28,30)/b23-12+
InChIKeyLPSQLQMMXPVPOO-FSJBWODESA-N
XLogP2.60
TPSA126.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-6-hydroxy-5-[(E)-pyridin-2-yliminomethyl]pyrimidine-2,4-dione
CID 135607948
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)methyliminomethyl]pyrimidine-2,4-dione
CID 2844600
1-(4-chlorophenyl)-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 3736130
6-hydroxy-1-phenyl-5-[(2,4,6-trichlorophenyl)iminomethyl]pyrimidine-2,4-dione
CID 4124584
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844562
1-(4-chlorophenyl)-5-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 135880342
1-(4-fluorophenyl)-6-hydroxy-5-(octyliminomethyl)pyrimidine-2,4-dione
CID 3718900
2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid
CID 135652602
(2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid
CID 135957733
2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111111928
1-(3-chlorophenyl)-6-hydroxy-5-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 135635214
1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 3697230

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyliminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyliminomethyl]pyrimidine-2,4-dione (CID 135653560) is 1-(4-chlorophenyl)-6-hydroxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyliminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-6-hydroxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyliminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-6-hydroxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyliminomethyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1/C=N/CCc1nc(-c2ccccc2)no1.
What is the InChIKey of 1-(4-chlorophenyl)-6-hydroxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyliminomethyl]pyrimidine-2,4-dione?
The InChIKey is LPSQLQMMXPVPOO-FSJBWODESA-N. The full InChI is InChI=1S/C21H16ClN5O4/c22-14-6-8-15(9-7-14)27-20(29)16(19(28)25-21(27)30)12-23-11-10-17-24-18(26-31-17)13-4-2-1-3-5-13/h1-9,12,29H,10-11H2,(H,25,28,30)/b23-12+.
What are the key properties of 1-(4-chlorophenyl)-6-hydroxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyliminomethyl]pyrimidine-2,4-dione?
1-(4-chlorophenyl)-6-hydroxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyliminomethyl]pyrimidine-2,4-dione has a molecular weight of 437.84 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-hydroxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyliminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135653560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).