2-(2-aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one

C23H26FN3O — CID 90772333

IUPAC2-(2-aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(C(CCc2cccc(F)c2)C(C)C)c(-c2ccccc2N)n1
InChIInChI=1S/C23H26FN3O/c1-15(2)21(12-11-17-7-6-8-18(24)14-17)27-22(28)13-16(3)26-23(27)19-9-4-5-10-20(19)25/h4-10,13-15,21H,11-12,25H2,1-3H3
InChIKeyIWDBRGMZJBBBGM-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.77
Rot. Bonds6

About 2-(2-aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one

2-(2-aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one (PubChem CID 90772333) has the molecular formula C23H26FN3O and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-(2-aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(2-aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one
PubChem CID90772333
Molecular FormulaC23H26FN3O
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name2-(2-aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(C(CCc2cccc(F)c2)C(C)C)c(-c2ccccc2N)n1
InChIInChI=1S/C23H26FN3O/c1-15(2)21(12-11-17-7-6-8-18(24)14-17)27-22(28)13-16(3)26-23(27)19-9-4-5-10-20(19)25/h4-10,13-15,21H,11-12,25H2,1-3H3
InChIKeyIWDBRGMZJBBBGM-UHFFFAOYSA-N
XLogP4.77
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 ≤ 54.77
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-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one?
The IUPAC name of 2-(2-aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one (CID 90772333) is 2-(2-aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 2-(2-aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one?
The canonical SMILES for 2-(2-aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(C(CCc2cccc(F)c2)C(C)C)c(-c2ccccc2N)n1.
What is the InChIKey of 2-(2-aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one?
The InChIKey is IWDBRGMZJBBBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O/c1-15(2)21(12-11-17-7-6-8-18(24)14-17)27-22(28)13-16(3)26-23(27)19-9-4-5-10-20(19)25/h4-10,13-15,21H,11-12,25H2,1-3H3.
What are the key properties of 2-(2-aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one?
2-(2-aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one has a molecular weight of 379.48 g/mol, XLogP of 4.77, 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-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 90772333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).