1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione

C21H19FN4O3 — CID 3555866

IUPAC1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1/C=N/c1ccccc1N1CCCC1
InChIInChI=1S/C21H19FN4O3/c22-14-7-9-15(10-8-14)26-20(28)16(19(27)24-21(26)29)13-23-17-5-1-2-6-18(17)25-11-3-4-12-25/h1-2,5-10,13,28H,3-4,11-12H2,(H,24,27,29)/b23-13+
InChIKeyMGOYVPMXMCKIJA-YDZHTSKRSA-N
MW394.41 g/mol
LogP2.72
Rot. Bonds4

About 1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione

1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione (PubChem CID 3555866) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione
PubChem CID3555866
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1/C=N/c1ccccc1N1CCCC1
InChIInChI=1S/C21H19FN4O3/c22-14-7-9-15(10-8-14)26-20(28)16(19(27)24-21(26)29)13-23-17-5-1-2-6-18(17)25-11-3-4-12-25/h1-2,5-10,13,28H,3-4,11-12H2,(H,24,27,29)/b23-13+
InChIKeyMGOYVPMXMCKIJA-YDZHTSKRSA-N
XLogP2.72
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione (CID 3555866) is 1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1/C=N/c1ccccc1N1CCCC1.
What is the InChIKey of 1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione?
The InChIKey is MGOYVPMXMCKIJA-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H19FN4O3/c22-14-7-9-15(10-8-14)26-20(28)16(19(27)24-21(26)29)13-23-17-5-1-2-6-18(17)25-11-3-4-12-25/h1-2,5-10,13,28H,3-4,11-12H2,(H,24,27,29)/b23-13+.
What are the key properties of 1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione?
1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione has a molecular weight of 394.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 3555866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).