1-[[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]pyrimidine-2,4-dione

C22H22FN3O2 — CID 166240139

IUPAC1-[[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(Cc2cccc(-c3cc(CN4CCCC4)ccc3F)c2)c(=O)[nH]1
InChIInChI=1S/C22H22FN3O2/c23-20-7-6-17(14-25-9-1-2-10-25)13-19(20)18-5-3-4-16(12-18)15-26-11-8-21(27)24-22(26)28/h3-8,11-13H,1-2,9-10,14-15H2,(H,24,27,28)
InChIKeyLKFUVTWSMSEYDW-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.99
Rot. Bonds5

About 1-[[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]pyrimidine-2,4-dione

1-[[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 166240139) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]pyrimidine-2,4-dione
PubChem CID166240139
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name1-[[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(Cc2cccc(-c3cc(CN4CCCC4)ccc3F)c2)c(=O)[nH]1
InChIInChI=1S/C22H22FN3O2/c23-20-7-6-17(14-25-9-1-2-10-25)13-19(20)18-5-3-4-16(12-18)15-26-11-8-21(27)24-22(26)28/h3-8,11-13H,1-2,9-10,14-15H2,(H,24,27,28)
InChIKeyLKFUVTWSMSEYDW-UHFFFAOYSA-N
XLogP2.99
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]pyrimidine-2,4-dione (CID 166240139) is 1-[[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]pyrimidine-2,4-dione is O=c1ccn(Cc2cccc(-c3cc(CN4CCCC4)ccc3F)c2)c(=O)[nH]1.
What is the InChIKey of 1-[[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is LKFUVTWSMSEYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c23-20-7-6-17(14-25-9-1-2-10-25)13-19(20)18-5-3-4-16(12-18)15-26-11-8-21(27)24-22(26)28/h3-8,11-13H,1-2,9-10,14-15H2,(H,24,27,28).
What are the key properties of 1-[[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]pyrimidine-2,4-dione?
1-[[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 379.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 166240139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).