5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione

C28H28BrN3O4 — CID 137070247

IUPAC5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(O)c(/C=N/c3cc(C45CC6CC(CC(C6)C4)C5)ccc3Br)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C28H28BrN3O4/c1-36-21-5-3-20(4-6-21)32-26(34)22(25(33)31-27(32)35)15-30-24-11-19(2-7-23(24)29)28-12-16-8-17(13-28)10-18(9-16)14-28/h2-7,11,15-18,34H,8-10,12-14H2,1H3,(H,31,33,35)/b30-15+
InChIKeyGJSKOESXXUDPNS-FJEPWZHXSA-N
MW550.45 g/mol
LogP5.22
Rot. Bonds5

About 5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione

5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione (PubChem CID 137070247) has the molecular formula C28H28BrN3O4 and a molecular weight of 550.45 g/mol. Its IUPAC name is 5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
PubChem CID137070247
Molecular FormulaC28H28BrN3O4
Molecular Weight550.45 g/mol
Exact Mass549.13
IUPAC Name5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(O)c(/C=N/c3cc(C45CC6CC(CC(C6)C4)C5)ccc3Br)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C28H28BrN3O4/c1-36-21-5-3-20(4-6-21)32-26(34)22(25(33)31-27(32)35)15-30-24-11-19(2-7-23(24)29)28-12-16-8-17(13-28)10-18(9-16)14-28/h2-7,11,15-18,34H,8-10,12-14H2,1H3,(H,31,33,35)/b30-15+
InChIKeyGJSKOESXXUDPNS-FJEPWZHXSA-N
XLogP5.22
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.45
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137070626
5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 5226530
4-[[1-[4-(1-adamantyl)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide
CID 137070474
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844562
6-hydroxy-1-(4-methoxyphenyl)-5-[(2-oxo-6-piperidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 137074119
5-[(4-chloro-3-methoxyphenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 137070433
6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 137070163
6-hydroxy-5-[(4-methoxy-2-nitrophenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2879727
1-(4-fluorophenyl)-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844632
4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide
CID 137070407
6-hydroxy-1-(4-methoxyphenyl)-5-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)iminomethyl]pyrimidine-2,4-dione
CID 135777513
6-hydroxy-1-(4-methoxyphenyl)-5-[(3-methyl-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione
CID 137070827

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione (CID 137070247) is 5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione is COc1ccc(-n2c(O)c(/C=N/c3cc(C45CC6CC(CC(C6)C4)C5)ccc3Br)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The InChIKey is GJSKOESXXUDPNS-FJEPWZHXSA-N. The full InChI is InChI=1S/C28H28BrN3O4/c1-36-21-5-3-20(4-6-21)32-26(34)22(25(33)31-27(32)35)15-30-24-11-19(2-7-23(24)29)28-12-16-8-17(13-28)10-18(9-16)14-28/h2-7,11,15-18,34H,8-10,12-14H2,1H3,(H,31,33,35)/b30-15+.
What are the key properties of 5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione has a molecular weight of 550.45 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 137070247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).