1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione

C22H19N5O5S — CID 137070403

IUPAC1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(O)c(C=Nc3nnc(-c4ccc(OC)cc4)s3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C22H19N5O5S/c1-3-32-16-10-6-14(7-11-16)27-20(29)17(18(28)24-22(27)30)12-23-21-26-25-19(33-21)13-4-8-15(31-2)9-5-13/h4-12,29H,3H2,1-2H3,(H,24,28,30)
InChIKeyJMKTYIROMPFASO-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.91
Rot. Bonds7

About 1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione

1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione (PubChem CID 137070403) has the molecular formula C22H19N5O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione
PubChem CID137070403
Molecular FormulaC22H19N5O5S
Molecular Weight465.49 g/mol
Exact Mass465.11
IUPAC Name1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(O)c(C=Nc3nnc(-c4ccc(OC)cc4)s3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C22H19N5O5S/c1-3-32-16-10-6-14(7-11-16)27-20(29)17(18(28)24-22(27)30)12-23-21-26-25-19(33-21)13-4-8-15(31-2)9-5-13/h4-12,29H,3H2,1-2H3,(H,24,28,30)
InChIKeyJMKTYIROMPFASO-UHFFFAOYSA-N
XLogP2.91
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 135572072
1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 137074608
1-(4-chlorophenyl)-5-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 135880342
1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 3119701
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-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844562
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 4606966
1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 135467606
2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 135854631
N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 137070426
N-[(E)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pentanamide
CID 135440877
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)methyliminomethyl]pyrimidine-2,4-dione
CID 2844600

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione (CID 137070403) is 1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione is CCOc1ccc(-n2c(O)c(C=Nc3nnc(-c4ccc(OC)cc4)s3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione?
The InChIKey is JMKTYIROMPFASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5S/c1-3-32-16-10-6-14(7-11-16)27-20(29)17(18(28)24-22(27)30)12-23-21-26-25-19(33-21)13-4-8-15(31-2)9-5-13/h4-12,29H,3H2,1-2H3,(H,24,28,30).
What are the key properties of 1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione?
1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione has a molecular weight of 465.49 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 137070403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).