1-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

C27H25Br2N3O3 — CID 137070626

IUPAC1-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)c(O)c1/C=N/c1ccccc1Br
InChIInChI=1S/C27H25Br2N3O3/c28-20-3-1-2-4-22(20)30-14-19-24(33)31-26(35)32(25(19)34)23-6-5-18(10-21(23)29)27-11-15-7-16(12-27)9-17(8-15)13-27/h1-6,10,14-17,34H,7-9,11-13H2,(H,31,33,35)/b30-14+
InChIKeyWOUXOMLLGWNQMH-AMVVHIIESA-N
MW599.32 g/mol
LogP5.97
Rot. Bonds4

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

1-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 137070626) has the molecular formula C27H25Br2N3O3 and a molecular weight of 599.32 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID137070626
Molecular FormulaC27H25Br2N3O3
Molecular Weight599.32 g/mol
Exact Mass597.03
IUPAC Name1-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)c(O)c1/C=N/c1ccccc1Br
InChIInChI=1S/C27H25Br2N3O3/c28-20-3-1-2-4-22(20)30-14-19-24(33)31-26(35)32(25(19)34)23-6-5-18(10-21(23)29)27-11-15-7-16(12-27)9-17(8-15)13-27/h1-6,10,14-17,34H,7-9,11-13H2,(H,31,33,35)/b30-14+
InChIKeyWOUXOMLLGWNQMH-AMVVHIIESA-N
XLogP5.97
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.32
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[4-(1-adamantyl)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide
CID 137070474
5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 137070247
5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 5226530
4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide
CID 137070407
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 1377896
N-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]adamantane-1-carboxamide
CID 3119719
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
5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 135784312
1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137075386
1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 3555866
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4583946
5-[(2-aminophenyl)iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1414869

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 137070626) is 1-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)c(O)c1/C=N/c1ccccc1Br.
What is the InChIKey of 1-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is WOUXOMLLGWNQMH-AMVVHIIESA-N. The full InChI is InChI=1S/C27H25Br2N3O3/c28-20-3-1-2-4-22(20)30-14-19-24(33)31-26(35)32(25(19)34)23-6-5-18(10-21(23)29)27-11-15-7-16(12-27)9-17(8-15)13-27/h1-6,10,14-17,34H,7-9,11-13H2,(H,31,33,35)/b30-14+.
What are the key properties of 1-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 599.32 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 137070626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).