1-(4-fluorophenyl)-5-(heptyliminomethyl)-6-hydroxypyrimidine-2,4-dione

C18H22FN3O3 — CID 3818248

IUPAC1-(4-fluorophenyl)-5-(heptyliminomethyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCCCCCC/N=C/c1c(O)n(-c2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22FN3O3/c1-2-3-4-5-6-11-20-12-15-16(23)21-18(25)22(17(15)24)14-9-7-13(19)8-10-14/h7-10,12,24H,2-6,11H2,1H3,(H,21,23,25)/b20-12+
InChIKeyVDIWTTCXGBPXFB-UDWIEESQSA-N
MW347.39 g/mol
LogP2.76
Rot. Bonds8

About 1-(4-fluorophenyl)-5-(heptyliminomethyl)-6-hydroxypyrimidine-2,4-dione

1-(4-fluorophenyl)-5-(heptyliminomethyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 3818248) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(heptyliminomethyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(heptyliminomethyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID3818248
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name1-(4-fluorophenyl)-5-(heptyliminomethyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCCCCCC/N=C/c1c(O)n(-c2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22FN3O3/c1-2-3-4-5-6-11-20-12-15-16(23)21-18(25)22(17(15)24)14-9-7-13(19)8-10-14/h7-10,12,24H,2-6,11H2,1H3,(H,21,23,25)/b20-12+
InChIKeyVDIWTTCXGBPXFB-UDWIEESQSA-N
XLogP2.76
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-5-(heptyliminomethyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-fluorophenyl)-5-(heptyliminomethyl)-6-hydroxypyrimidine-2,4-dione (CID 3818248) is 1-(4-fluorophenyl)-5-(heptyliminomethyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(heptyliminomethyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-fluorophenyl)-5-(heptyliminomethyl)-6-hydroxypyrimidine-2,4-dione is CCCCCCC/N=C/c1c(O)n(-c2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-fluorophenyl)-5-(heptyliminomethyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is VDIWTTCXGBPXFB-UDWIEESQSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-2-3-4-5-6-11-20-12-15-16(23)21-18(25)22(17(15)24)14-9-7-13(19)8-10-14/h7-10,12,24H,2-6,11H2,1H3,(H,21,23,25)/b20-12+.
What are the key properties of 1-(4-fluorophenyl)-5-(heptyliminomethyl)-6-hydroxypyrimidine-2,4-dione?
1-(4-fluorophenyl)-5-(heptyliminomethyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 347.39 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(heptyliminomethyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3818248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).