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

C17H20FN5O3 — CID 135485079

IUPAC1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione
SMILESCN1CCN(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C17H20FN5O3/c1-21-6-8-22(9-7-21)19-10-14-15(24)20-17(26)23(16(14)25)11-12-2-4-13(18)5-3-12/h2-5,10,25H,6-9,11H2,1H3,(H,20,24,26)/b19-10+
InChIKeyHACLFOZMLWMTAK-VXLYETTFSA-N
MW361.38 g/mol
LogP0.01
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione (PubChem CID 135485079) has the molecular formula C17H20FN5O3 and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione
PubChem CID135485079
Molecular FormulaC17H20FN5O3
Molecular Weight361.38 g/mol
Exact Mass361.16
IUPAC Name1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione
SMILESCN1CCN(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C17H20FN5O3/c1-21-6-8-22(9-7-21)19-10-14-15(24)20-17(26)23(16(14)25)11-12-2-4-13(18)5-3-12/h2-5,10,25H,6-9,11H2,1H3,(H,20,24,26)/b19-10+
InChIKeyHACLFOZMLWMTAK-VXLYETTFSA-N
XLogP0.01
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione (CID 135485079) is 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione is CN1CCN(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione?
The InChIKey is HACLFOZMLWMTAK-VXLYETTFSA-N. The full InChI is InChI=1S/C17H20FN5O3/c1-21-6-8-22(9-7-21)19-10-14-15(24)20-17(26)23(16(14)25)11-12-2-4-13(18)5-3-12/h2-5,10,25H,6-9,11H2,1H3,(H,20,24,26)/b19-10+.
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione?
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione has a molecular weight of 361.38 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135485079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).