3-(2-amino-2-phenylethyl)-5-(3-benzylpiperidin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione

C32H34F2N4O2 — CID 67144501

IUPAC3-(2-amino-2-phenylethyl)-5-(3-benzylpiperidin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCCC(Cc3ccccc3)C2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C32H34F2N4O2/c1-22-30(36-17-9-12-24(19-36)18-23-10-4-2-5-11-23)31(39)38(21-29(35)25-13-6-3-7-14-25)32(40)37(22)20-26-27(33)15-8-16-28(26)34/h2-8,10-11,13-16,24,29H,9,12,17-21,35H2,1H3
InChIKeyFIBIKHJPJWCLRM-UHFFFAOYSA-N
MW544.65 g/mol
LogP4.80
Rot. Bonds8

About 3-(2-amino-2-phenylethyl)-5-(3-benzylpiperidin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione

3-(2-amino-2-phenylethyl)-5-(3-benzylpiperidin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 67144501) has the molecular formula C32H34F2N4O2 and a molecular weight of 544.65 g/mol. Its IUPAC name is 3-(2-amino-2-phenylethyl)-5-(3-benzylpiperidin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-amino-2-phenylethyl)-5-(3-benzylpiperidin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
PubChem CID67144501
Molecular FormulaC32H34F2N4O2
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Name3-(2-amino-2-phenylethyl)-5-(3-benzylpiperidin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCCC(Cc3ccccc3)C2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C32H34F2N4O2/c1-22-30(36-17-9-12-24(19-36)18-23-10-4-2-5-11-23)31(39)38(21-29(35)25-13-6-3-7-14-25)32(40)37(22)20-26-27(33)15-8-16-28(26)34/h2-8,10-11,13-16,24,29H,9,12,17-21,35H2,1H3
InChIKeyFIBIKHJPJWCLRM-UHFFFAOYSA-N
XLogP4.80
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-phenylethyl)-5-(3-benzylpiperidin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 3-(2-amino-2-phenylethyl)-5-(3-benzylpiperidin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione (CID 67144501) is 3-(2-amino-2-phenylethyl)-5-(3-benzylpiperidin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-amino-2-phenylethyl)-5-(3-benzylpiperidin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-(2-amino-2-phenylethyl)-5-(3-benzylpiperidin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione is Cc1c(N2CCCC(Cc3ccccc3)C2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.
What is the InChIKey of 3-(2-amino-2-phenylethyl)-5-(3-benzylpiperidin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
The InChIKey is FIBIKHJPJWCLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O2/c1-22-30(36-17-9-12-24(19-36)18-23-10-4-2-5-11-23)31(39)38(21-29(35)25-13-6-3-7-14-25)32(40)37(22)20-26-27(33)15-8-16-28(26)34/h2-8,10-11,13-16,24,29H,9,12,17-21,35H2,1H3.
What are the key properties of 3-(2-amino-2-phenylethyl)-5-(3-benzylpiperidin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
3-(2-amino-2-phenylethyl)-5-(3-benzylpiperidin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 544.65 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-phenylethyl)-5-(3-benzylpiperidin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67144501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).