1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione

C20H27BrN4O3 — CID 135885521

IUPAC1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCN(CC)CCC[C@H](C)/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H27BrN4O3/c1-4-24(5-2)12-6-7-14(3)22-13-17-18(26)23-20(28)25(19(17)27)16-10-8-15(21)9-11-16/h8-11,13-14,27H,4-7,12H2,1-3H3,(H,23,26,28)/b22-13+/t14-/m0/s1
InChIKeyKNRXFSHSQJCZSA-KOUDTOEKSA-N
MW451.37 g/mol
LogP2.92
Rot. Bonds9

About 1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione

1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 135885521) has the molecular formula C20H27BrN4O3 and a molecular weight of 451.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID135885521
Molecular FormulaC20H27BrN4O3
Molecular Weight451.37 g/mol
Exact Mass450.13
IUPAC Name1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCN(CC)CCC[C@H](C)/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H27BrN4O3/c1-4-24(5-2)12-6-7-14(3)22-13-17-18(26)23-20(28)25(19(17)27)16-10-8-15(21)9-11-16/h8-11,13-14,27H,4-7,12H2,1-3H3,(H,23,26,28)/b22-13+/t14-/m0/s1
InChIKeyKNRXFSHSQJCZSA-KOUDTOEKSA-N
XLogP2.92
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 135630361
1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione
CID 135974368
1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione
CID 2840781
5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 3258723
1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135701433
N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide
CID 135481364
2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine
CID 135632095
5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 627302
1-(4-fluorophenyl)-6-hydroxy-5-(octyliminomethyl)pyrimidine-2,4-dione
CID 3718900
5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3294563
5-[3-(diethylamino)propyliminomethyl]-6-hydroxy-1-naphthalen-1-ylpyrimidine-2,4-dione
CID 3547283
5-[3-(diethylamino)propyliminomethyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 3439445

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 135885521) is 1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione is CCN(CC)CCC[C@H](C)/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is KNRXFSHSQJCZSA-KOUDTOEKSA-N. The full InChI is InChI=1S/C20H27BrN4O3/c1-4-24(5-2)12-6-7-14(3)22-13-17-18(26)23-20(28)25(19(17)27)16-10-8-15(21)9-11-16/h8-11,13-14,27H,4-7,12H2,1-3H3,(H,23,26,28)/b22-13+/t14-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 451.37 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135885521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).