1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide

C24H18ClFN4O3 — CID 2721841

IUPAC1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
SMILESO=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1/C(=N/Cc1cccc(F)c1)Nc1ccccc1
InChIInChI=1S/C24H18ClFN4O3/c25-16-7-5-11-19(13-16)30-23(32)20(22(31)29-24(30)33)21(28-18-9-2-1-3-10-18)27-14-15-6-4-8-17(26)12-15/h1-13,32H,14H2,(H,27,28)(H,29,31,33)
InChIKeyAGTPJYMWXWIDNJ-UHFFFAOYSA-N
MW464.88 g/mol
LogP4.08
Rot. Bonds5

About 1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide

1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide (PubChem CID 2721841) has the molecular formula C24H18ClFN4O3 and a molecular weight of 464.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
PubChem CID2721841
Molecular FormulaC24H18ClFN4O3
Molecular Weight464.88 g/mol
Exact Mass464.11
IUPAC Name1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
SMILESO=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1/C(=N/Cc1cccc(F)c1)Nc1ccccc1
InChIInChI=1S/C24H18ClFN4O3/c25-16-7-5-11-19(13-16)30-23(32)20(22(31)29-24(30)33)21(28-18-9-2-1-3-10-18)27-14-15-6-4-8-17(26)12-15/h1-13,32H,14H2,(H,27,28)(H,29,31,33)
InChIKeyAGTPJYMWXWIDNJ-UHFFFAOYSA-N
XLogP4.08
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide?
The IUPAC name of 1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide (CID 2721841) is 1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide?
The canonical SMILES for 1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide is O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1/C(=N/Cc1cccc(F)c1)Nc1ccccc1.
What is the InChIKey of 1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide?
The InChIKey is AGTPJYMWXWIDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O3/c25-16-7-5-11-19(13-16)30-23(32)20(22(31)29-24(30)33)21(28-18-9-2-1-3-10-18)27-14-15-6-4-8-17(26)12-15/h1-13,32H,14H2,(H,27,28)(H,29,31,33).
What are the key properties of 1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide?
1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide has a molecular weight of 464.88 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide is sourced from PubChem (CID 2721841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).