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

C31H34F2N4O2 — CID 11330034

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

1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-propan-2-ylphenyl)pyrimidine-2,4-dione (PubChem CID 11330034) has the molecular formula C31H34F2N4O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-propan-2-ylphenyl)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-propan-2-ylphenyl)pyrimidine-2,4-dione
• PubChem CID: 11330034
• Molecular Formula: C31H34F2N4O2
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.26
• IUPAC Name: 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-propan-2-ylphenyl)pyrimidine-2,4-dione
• SMILES: Cc1c(-c2ccc(C(C)C)cc2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C31H34F2N4O2/c1-21(2)23-11-13-24(14-12-23)29-22(3)37(20-26-27(32)9-7-10-28(26)33)31(39)36(30(29)38)19-18-35(4)17-15-25-8-5-6-16-34-25/h5-14,16,21H,15,17-20H2,1-4H3
• InChIKey: BUKGCCJDMKPLDD-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 60.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-propan-2-ylphenyl)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-propan-2-ylphenyl)pyrimidine-2,4-dione (CID 11330034) is 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-propan-2-ylphenyl)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-propan-2-ylphenyl)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-propan-2-ylphenyl)pyrimidine-2,4-dione is Cc1c(-c2ccc(C(C)C)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-propan-2-ylphenyl)pyrimidine-2,4-dione?

The InChIKey is BUKGCCJDMKPLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O2/c1-21(2)23-11-13-24(14-12-23)29-22(3)37(20-26-27(32)9-7-10-28(26)33)31(39)36(30(29)38)19-18-35(4)17-15-25-8-5-6-16-34-25/h5-14,16,21H,15,17-20H2,1-4H3.

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

1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4-propan-2-ylphenyl)pyrimidine-2,4-dione has a molecular weight of 532.64 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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-propan-2-ylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11330034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).