1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione

C19H20FN5O3 — CID 3835002

IUPAC1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCc2ccc(F)cc2)c(O)c1/C=N/CCCn1ccnc1
InChIInChI=1S/C19H20FN5O3/c20-15-4-2-14(3-5-15)6-10-25-18(27)16(17(26)23-19(25)28)12-21-7-1-9-24-11-8-22-13-24/h2-5,8,11-13,27H,1,6-7,9-10H2,(H,23,26,28)/b21-12+
InChIKeyJVTXORMIUHDDDC-CIAFOILYSA-N
MW385.40 g/mol
LogP1.33
Rot. Bonds8

About 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione

1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione (PubChem CID 3835002) has the molecular formula C19H20FN5O3 and a molecular weight of 385.40 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione
PubChem CID3835002
Molecular FormulaC19H20FN5O3
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCc2ccc(F)cc2)c(O)c1/C=N/CCCn1ccnc1
InChIInChI=1S/C19H20FN5O3/c20-15-4-2-14(3-5-15)6-10-25-18(27)16(17(26)23-19(25)28)12-21-7-1-9-24-11-8-22-13-24/h2-5,8,11-13,27H,1,6-7,9-10H2,(H,23,26,28)/b21-12+
InChIKeyJVTXORMIUHDDDC-CIAFOILYSA-N
XLogP1.33
TPSA105.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione (CID 3835002) is 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCc2ccc(F)cc2)c(O)c1/C=N/CCCn1ccnc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione?
The InChIKey is JVTXORMIUHDDDC-CIAFOILYSA-N. The full InChI is InChI=1S/C19H20FN5O3/c20-15-4-2-14(3-5-15)6-10-25-18(27)16(17(26)23-19(25)28)12-21-7-1-9-24-11-8-22-13-24/h2-5,8,11-13,27H,1,6-7,9-10H2,(H,23,26,28)/b21-12+.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione?
1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione has a molecular weight of 385.40 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3835002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).