3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione

C30H32F2N6O2 — CID 67143589

About 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione

3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67143589) has the molecular formula C30H32F2N6O2 and a molecular weight of 546.62 g/mol. Its IUPAC name is 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione
• PubChem CID: 67143589
• Molecular Formula: C30H32F2N6O2
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.26
• IUPAC Name: 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione
• SMILES: Cc1c(N2CCN(Cc3ccncc3)CC2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C30H32F2N6O2/c1-21-28(36-16-14-35(15-17-36)18-22-10-12-34-13-11-22)29(39)38(20-27(33)23-6-3-2-4-7-23)30(40)37(21)19-24-25(31)8-5-9-26(24)32/h2-13,27H,14-20,33H2,1H3
• InChIKey: KUMJRRWQBZQTQI-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 89.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione?

The IUPAC name of 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione (CID 67143589) is 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione?

The canonical SMILES for 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(Cc3ccncc3)CC2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.

What is the InChIKey of 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione?

The InChIKey is KUMJRRWQBZQTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O2/c1-21-28(36-16-14-35(15-17-36)18-22-10-12-34-13-11-22)29(39)38(20-27(33)23-6-3-2-4-7-23)30(40)37(21)19-24-25(31)8-5-9-26(24)32/h2-13,27H,14-20,33H2,1H3.

What are the key properties of 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione?

3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 546.62 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67143589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).