4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one

C24H25FN4O — CID 136761442

IUPAC4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(C(Cc2c[nH]c3ccccc23)NCc2ccc(F)cc2)cc(=O)[nH]1
InChIInChI=1S/C24H25FN4O/c1-15(2)24-28-22(12-23(30)29-24)21(26-13-16-7-9-18(25)10-8-16)11-17-14-27-20-6-4-3-5-19(17)20/h3-10,12,14-15,21,26-27H,11,13H2,1-2H3,(H,28,29,30)
InChIKeyOOHYEAXTAWYZHL-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.59
Rot. Bonds7

About 4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one

4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136761442) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136761442
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(C(Cc2c[nH]c3ccccc23)NCc2ccc(F)cc2)cc(=O)[nH]1
InChIInChI=1S/C24H25FN4O/c1-15(2)24-28-22(12-23(30)29-24)21(26-13-16-7-9-18(25)10-8-16)11-17-14-27-20-6-4-3-5-19(17)20/h3-10,12,14-15,21,26-27H,11,13H2,1-2H3,(H,28,29,30)
InChIKeyOOHYEAXTAWYZHL-UHFFFAOYSA-N
XLogP4.59
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-2-(1H-indol-3-yl)-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide
CID 136886551
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
2-fluoro-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide
CID 136763646
N-[(1R)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 136763644
N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 136763352
1-(4-fluorophenyl)-N-(1H-indol-3-ylmethyl)propan-2-amine
CID 60958104
N-benzyl-2-(1H-indol-3-yl)-1-(5-methyl-4-phenyl-1H-imidazol-2-yl)ethanamine
CID 10272736
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide
CID 136860410
N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide
CID 136761398
N-[(1R)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1,5-dimethylpyrazole-4-carboxamide
CID 136735516
N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 136761415
N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide
CID 136761392

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136761442) is 4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(C(Cc2c[nH]c3ccccc23)NCc2ccc(F)cc2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is OOHYEAXTAWYZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O/c1-15(2)24-28-22(12-23(30)29-24)21(26-13-16-7-9-18(25)10-8-16)11-17-14-27-20-6-4-3-5-19(17)20/h3-10,12,14-15,21,26-27H,11,13H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 404.49 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-fluorophenyl)methylamino]-2-(1H-indol-3-yl)ethyl]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136761442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).