5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione

C29H31N3O3 — CID 5226530

IUPAC5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C29H31N3O3/c1-17-3-8-24(9-18(17)2)32-27(34)25(26(33)31-28(32)35)16-30-23-6-4-22(5-7-23)29-13-19-10-20(14-29)12-21(11-19)15-29/h3-9,16,19-21,34H,10-15H2,1-2H3,(H,31,33,35)/b30-16+
InChIKeyHZIWHABXDMNNQF-OKCVXOCRSA-N
MW469.59 g/mol
LogP5.07
Rot. Bonds4

About 5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione

5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 5226530) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID5226530
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C29H31N3O3/c1-17-3-8-24(9-18(17)2)32-27(34)25(26(33)31-28(32)35)16-30-23-6-4-22(5-7-23)29-13-19-10-20(14-29)12-21(11-19)15-29/h3-9,16,19-21,34H,10-15H2,1-2H3,(H,31,33,35)/b30-16+
InChIKeyHZIWHABXDMNNQF-OKCVXOCRSA-N
XLogP5.07
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (CID 5226530) is 5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is Cc1ccc(-n2c(O)c(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c(=O)[nH]c2=O)cc1C.
What is the InChIKey of 5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is HZIWHABXDMNNQF-OKCVXOCRSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-17-3-8-24(9-18(17)2)32-27(34)25(26(33)31-28(32)35)16-30-23-6-4-22(5-7-23)29-13-19-10-20(14-29)12-21(11-19)15-29/h3-9,16,19-21,34H,10-15H2,1-2H3,(H,31,33,35)/b30-16+.
What are the key properties of 5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 469.59 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 5226530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).