4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

C20H18F2N4O — CID 136816074

About 4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 136816074) has the molecular formula C20H18F2N4O and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
• PubChem CID: 136816074
• Molecular Formula: C20H18F2N4O
• Molecular Weight: 368.39 g/mol
• Exact Mass: 368.14
• IUPAC Name: 4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
• SMILES: O=c1cc(C2CCN(Cc3cccc(F)c3F)C2)nc(-c2ccncc2)[nH]1
• InChI: InChI=1S/C20H18F2N4O/c21-16-3-1-2-15(19(16)22)12-26-9-6-14(11-26)17-10-18(27)25-20(24-17)13-4-7-23-8-5-13/h1-5,7-8,10,14H,6,9,11-12H2,(H,24,25,27)
• InChIKey: PWBMGKUSZRZHMK-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.39
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?

The IUPAC name of 4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (CID 136816074) is 4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?

The canonical SMILES for 4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is O=c1cc(C2CCN(Cc3cccc(F)c3F)C2)nc(-c2ccncc2)[nH]1.

What is the InChIKey of 4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?

The InChIKey is PWBMGKUSZRZHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O/c21-16-3-1-2-15(19(16)22)12-26-9-6-14(11-26)17-10-18(27)25-20(24-17)13-4-7-23-8-5-13/h1-5,7-8,10,14H,6,9,11-12H2,(H,24,25,27).

What are the key properties of 4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?

4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 368.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136816074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).