1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-phenoxyphenyl)pyrimidine-2,4-dione

C34H32F2N4O3 — CID 10886383

About 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-phenoxyphenyl)pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-phenoxyphenyl)pyrimidine-2,4-dione (PubChem CID 10886383) has the molecular formula C34H32F2N4O3 and a molecular weight of 582.65 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-phenoxyphenyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-phenoxyphenyl)pyrimidine-2,4-dione
• PubChem CID: 10886383
• Molecular Formula: C34H32F2N4O3
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.24
• IUPAC Name: 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-phenoxyphenyl)pyrimidine-2,4-dione
• SMILES: Cc1c(-c2ccc(Oc3ccccc3)cc2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C34H32F2N4O3/c1-24-32(25-14-16-28(17-15-25)43-27-10-4-3-5-11-27)33(41)39(22-21-38(2)20-18-26-9-6-7-19-37-26)34(42)40(24)23-29-30(35)12-8-13-31(29)36/h3-17,19H,18,20-23H2,1-2H3
• InChIKey: LNGXWTLFKRGUFX-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 69.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-phenoxyphenyl)pyrimidine-2,4-dione?

The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-phenoxyphenyl)pyrimidine-2,4-dione (CID 10886383) is 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-phenoxyphenyl)pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-phenoxyphenyl)pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-phenoxyphenyl)pyrimidine-2,4-dione is Cc1c(-c2ccc(Oc3ccccc3)cc2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F.

What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-phenoxyphenyl)pyrimidine-2,4-dione?

The InChIKey is LNGXWTLFKRGUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4O3/c1-24-32(25-14-16-28(17-15-25)43-27-10-4-3-5-11-27)33(41)39(22-21-38(2)20-18-26-9-6-7-19-37-26)34(42)40(24)23-29-30(35)12-8-13-31(29)36/h3-17,19H,18,20-23H2,1-2H3.

What are the key properties of 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-phenoxyphenyl)pyrimidine-2,4-dione?

1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-phenoxyphenyl)pyrimidine-2,4-dione has a molecular weight of 582.65 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-phenoxyphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 10886383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).