2-(2-aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one

C23H26FN3O — CID 11625089

IUPAC2-(2-aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one
SMILESCc1nc(-c2ccccc2N)n(CCc2cccc(F)c2)c(=O)c1CC(C)C
InChIInChI=1S/C23H26FN3O/c1-15(2)13-20-16(3)26-22(19-9-4-5-10-21(19)25)27(23(20)28)12-11-17-7-6-8-18(24)14-17/h4-10,14-15H,11-13,25H2,1-3H3
InChIKeyJDPUTDQCLVFEHL-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.38
Rot. Bonds6

About 2-(2-aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one

2-(2-aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one (PubChem CID 11625089) has the molecular formula C23H26FN3O and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-(2-aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one
PubChem CID11625089
Molecular FormulaC23H26FN3O
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name2-(2-aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one
SMILESCc1nc(-c2ccccc2N)n(CCc2cccc(F)c2)c(=O)c1CC(C)C
InChIInChI=1S/C23H26FN3O/c1-15(2)13-20-16(3)26-22(19-9-4-5-10-21(19)25)27(23(20)28)12-11-17-7-6-8-18(24)14-17/h4-10,14-15H,11-13,25H2,1-3H3
InChIKeyJDPUTDQCLVFEHL-UHFFFAOYSA-N
XLogP4.38
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one?
The IUPAC name of 2-(2-aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one (CID 11625089) is 2-(2-aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one.
What is the SMILES notation for 2-(2-aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one?
The canonical SMILES for 2-(2-aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one is Cc1nc(-c2ccccc2N)n(CCc2cccc(F)c2)c(=O)c1CC(C)C.
What is the InChIKey of 2-(2-aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one?
The InChIKey is JDPUTDQCLVFEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O/c1-15(2)13-20-16(3)26-22(19-9-4-5-10-21(19)25)27(23(20)28)12-11-17-7-6-8-18(24)14-17/h4-10,14-15H,11-13,25H2,1-3H3.
What are the key properties of 2-(2-aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one?
2-(2-aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one has a molecular weight of 379.48 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one is sourced from PubChem (CID 11625089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).