1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione

C16H19BrN5O3+ — CID 135701433

IUPAC1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
SMILESC[NH+]1CCN(/N=C/c2c(O)n(-c3ccc(Br)cc3)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C16H18BrN5O3/c1-20-6-8-21(9-7-20)18-10-13-14(23)19-16(25)22(15(13)24)12-4-2-11(17)3-5-12/h2-5,10,24H,6-9H2,1H3,(H,19,23,25)/p+1/b18-10+
InChIKeyZNXYERASUWZAHO-VCHYOVAHSA-O
MW409.26 g/mol
LogP-0.84
Rot. Bonds3

About 1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione

1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione (PubChem CID 135701433) has the molecular formula C16H19BrN5O3+ and a molecular weight of 409.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
PubChem CID135701433
Molecular FormulaC16H19BrN5O3+
Molecular Weight409.26 g/mol
Exact Mass408.07
IUPAC Name1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
SMILESC[NH+]1CCN(/N=C/c2c(O)n(-c3ccc(Br)cc3)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C16H18BrN5O3/c1-20-6-8-21(9-7-20)18-10-13-14(23)19-16(25)22(15(13)24)12-4-2-11(17)3-5-12/h2-5,10,24H,6-9H2,1H3,(H,19,23,25)/p+1/b18-10+
InChIKeyZNXYERASUWZAHO-VCHYOVAHSA-O
XLogP-0.84
TPSA95.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135749674
1-(4-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-2,4-dione
CID 135420673
6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 1396805
5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione
CID 135469769
6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-1-(4-propan-2-ylphenyl)pyrimidine-2,4-dione
CID 135420689
1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135562054
2-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]guanidine
CID 135632095
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-2,4-dione
CID 135469742
1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 135630361
1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione
CID 2840781
1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 135885521
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135597149

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione (CID 135701433) is 1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione is C[NH+]1CCN(/N=C/c2c(O)n(-c3ccc(Br)cc3)c(=O)[nH]c2=O)CC1.
What is the InChIKey of 1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione?
The InChIKey is ZNXYERASUWZAHO-VCHYOVAHSA-O. The full InChI is InChI=1S/C16H18BrN5O3/c1-20-6-8-21(9-7-20)18-10-13-14(23)19-16(25)22(15(13)24)12-4-2-11(17)3-5-12/h2-5,10,24H,6-9H2,1H3,(H,19,23,25)/p+1/b18-10+.
What are the key properties of 1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione?
1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione has a molecular weight of 409.26 g/mol, XLogP of -0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135701433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).