1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione

C21H18N4O4S — CID 4606966

IUPAC1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
SMILESCOc1ccc2nc(N=Cc3c(O)n(-c4ccc(C)c(C)c4)c(=O)[nH]c3=O)sc2c1
InChIInChI=1S/C21H18N4O4S/c1-11-4-5-13(8-12(11)2)25-19(27)15(18(26)24-21(25)28)10-22-20-23-16-7-6-14(29-3)9-17(16)30-20/h4-10,27H,1-3H3,(H,24,26,28)
InChIKeyDACVWCGGTQBGSN-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.22
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione

1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione (PubChem CID 4606966) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
PubChem CID4606966
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
SMILESCOc1ccc2nc(N=Cc3c(O)n(-c4ccc(C)c(C)c4)c(=O)[nH]c3=O)sc2c1
InChIInChI=1S/C21H18N4O4S/c1-11-4-5-13(8-12(11)2)25-19(27)15(18(26)24-21(25)28)10-22-20-23-16-7-6-14(29-3)9-17(16)30-20/h4-10,27H,1-3H3,(H,24,26,28)
InChIKeyDACVWCGGTQBGSN-UHFFFAOYSA-N
XLogP3.22
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.22
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

2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135467538
6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 135572072
2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 1095600
1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione
CID 137070403
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844562
6-hydroxy-1-(4-methoxyphenyl)-5-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)iminomethyl]pyrimidine-2,4-dione
CID 135777513
5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 5226530
1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 137074608
[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135822374
3-hydroxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135959216
5-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 137073225
N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]propanamide
CID 1397890

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione (CID 4606966) is 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione is COc1ccc2nc(N=Cc3c(O)n(-c4ccc(C)c(C)c4)c(=O)[nH]c3=O)sc2c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione?
The InChIKey is DACVWCGGTQBGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-11-4-5-13(8-12(11)2)25-19(27)15(18(26)24-21(25)28)10-22-20-23-16-7-6-14(29-3)9-17(16)30-20/h4-10,27H,1-3H3,(H,24,26,28).
What are the key properties of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione?
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione has a molecular weight of 422.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 4606966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).