6-[1-(2-fluoro-3-propan-2-ylbenzoyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione

C18H20FN3O3 — CID 167772994

IUPAC6-[1-(2-fluoro-3-propan-2-ylbenzoyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCC(C)c1cccc(C(=O)N2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)c1F
InChIInChI=1S/C18H20FN3O3/c1-10(2)12-4-3-5-13(16(12)19)17(24)22-7-6-11(9-22)14-8-15(23)21-18(25)20-14/h3-5,8,10-11H,6-7,9H2,1-2H3,(H2,20,21,23,25)
InChIKeyKPJNMSYZQQZJEC-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.96
Rot. Bonds3

About 6-[1-(2-fluoro-3-propan-2-ylbenzoyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione

6-[1-(2-fluoro-3-propan-2-ylbenzoyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 167772994) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 6-[1-(2-fluoro-3-propan-2-ylbenzoyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[1-(2-fluoro-3-propan-2-ylbenzoyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID167772994
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name6-[1-(2-fluoro-3-propan-2-ylbenzoyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCC(C)c1cccc(C(=O)N2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)c1F
InChIInChI=1S/C18H20FN3O3/c1-10(2)12-4-3-5-13(16(12)19)17(24)22-7-6-11(9-22)14-8-15(23)21-18(25)20-14/h3-5,8,10-11H,6-7,9H2,1-2H3,(H2,20,21,23,25)
InChIKeyKPJNMSYZQQZJEC-UHFFFAOYSA-N
XLogP1.96
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
CID 167899353
6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
CID 154845324
6-[1-(2-propylfuran-3-carbonyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
CID 126834305
6-[1-[2-(trifluoromethyl)-1-benzofuran-3-carbonyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
CID 155955636
3-[3-(2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-1-yl]-N-(3-fluorophenyl)propanamide
CID 127266929
N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidine-1-carboxamide
CID 138031399
(2-fluoro-3-methylphenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 81481697
(2-fluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 81481180
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718141
(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 106544432
6-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
CID 138018779
5-(2-propan-2-ylphenoxy)-2-[1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]benzamide
CID 156815667

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-fluoro-3-propan-2-ylbenzoyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[1-(2-fluoro-3-propan-2-ylbenzoyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione (CID 167772994) is 6-[1-(2-fluoro-3-propan-2-ylbenzoyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[1-(2-fluoro-3-propan-2-ylbenzoyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[1-(2-fluoro-3-propan-2-ylbenzoyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione is CC(C)c1cccc(C(=O)N2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)c1F.
What is the InChIKey of 6-[1-(2-fluoro-3-propan-2-ylbenzoyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is KPJNMSYZQQZJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-10(2)12-4-3-5-13(16(12)19)17(24)22-7-6-11(9-22)14-8-15(23)21-18(25)20-14/h3-5,8,10-11H,6-7,9H2,1-2H3,(H2,20,21,23,25).
What are the key properties of 6-[1-(2-fluoro-3-propan-2-ylbenzoyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione?
6-[1-(2-fluoro-3-propan-2-ylbenzoyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 345.37 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-fluoro-3-propan-2-ylbenzoyl)pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 167772994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).