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

C18H23FN5O3+ — CID 135562054

IUPAC1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
SMILESC[NH+]1CCN(/N=C/c2c(O)n(CCc3ccc(F)cc3)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C18H22FN5O3/c1-22-8-10-23(11-9-22)20-12-15-16(25)21-18(27)24(17(15)26)7-6-13-2-4-14(19)5-3-13/h2-5,12,26H,6-11H2,1H3,(H,21,25,27)/p+1/b20-12+
InChIKeyOJMFWURODHSART-UDWIEESQSA-O
MW376.41 g/mol
LogP-1.21
Rot. Bonds5

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

1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione (PubChem CID 135562054) has the molecular formula C18H23FN5O3+ and a molecular weight of 376.41 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
PubChem CID135562054
Molecular FormulaC18H23FN5O3+
Molecular Weight376.41 g/mol
Exact Mass376.18
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
SMILESC[NH+]1CCN(/N=C/c2c(O)n(CCc3ccc(F)cc3)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C18H22FN5O3/c1-22-8-10-23(11-9-22)20-12-15-16(25)21-18(27)24(17(15)26)7-6-13-2-4-14(19)5-3-13/h2-5,12,26H,6-11H2,1H3,(H,21,25,27)/p+1/b20-12+
InChIKeyOJMFWURODHSART-UDWIEESQSA-O
XLogP-1.21
TPSA95.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 5-1.21
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-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-2,4-dione
CID 135429763
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135597149
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4563166
5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
CID 135889457
1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135701433
1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135749674
1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione
CID 3835002
5-[(2,4-difluorophenyl)iminomethyl]-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 137075421
5-ethyl-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
CID 115946414
1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(morpholin-4-yliminomethyl)pyrimidine-2,4-dione
CID 1399658
1-(4-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-2,4-dione
CID 135420673
6-hydroxy-5-(naphthalen-1-yliminomethyl)-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 137073461

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione (CID 135562054) is 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione is C[NH+]1CCN(/N=C/c2c(O)n(CCc3ccc(F)cc3)c(=O)[nH]c2=O)CC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione?
The InChIKey is OJMFWURODHSART-UDWIEESQSA-O. The full InChI is InChI=1S/C18H22FN5O3/c1-22-8-10-23(11-9-22)20-12-15-16(25)21-18(27)24(17(15)26)7-6-13-2-4-14(19)5-3-13/h2-5,12,26H,6-11H2,1H3,(H,21,25,27)/p+1/b20-12+.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione?
1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione has a molecular weight of 376.41 g/mol, XLogP of -1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135562054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).