3-[(2S)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,6-dimethylpyrimidine-2,4-dione

C25H30FN5O2 — CID 67144602

IUPAC3-[(2S)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,6-dimethylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccc(F)c3)CC2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1C
InChIInChI=1S/C25H30FN5O2/c1-18-23(30-13-11-29(12-14-30)16-19-7-6-10-21(26)15-19)24(32)31(25(33)28(18)2)17-22(27)20-8-4-3-5-9-20/h3-10,15,22H,11-14,16-17,27H2,1-2H3/t22-/m1/s1
InChIKeyNOLANTIWVJFLBS-JOCHJYFZSA-N
MW451.55 g/mol
LogP2.02
Rot. Bonds6

About 3-[(2S)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,6-dimethylpyrimidine-2,4-dione

3-[(2S)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,6-dimethylpyrimidine-2,4-dione (PubChem CID 67144602) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-[(2S)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2S)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,6-dimethylpyrimidine-2,4-dione
PubChem CID67144602
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name3-[(2S)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,6-dimethylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccc(F)c3)CC2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1C
InChIInChI=1S/C25H30FN5O2/c1-18-23(30-13-11-29(12-14-30)16-19-7-6-10-21(26)15-19)24(32)31(25(33)28(18)2)17-22(27)20-8-4-3-5-9-20/h3-10,15,22H,11-14,16-17,27H2,1-2H3/t22-/m1/s1
InChIKeyNOLANTIWVJFLBS-JOCHJYFZSA-N
XLogP2.02
TPSA76.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2S)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,6-dimethylpyrimidine-2,4-dione (CID 67144602) is 3-[(2S)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2S)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2S)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,6-dimethylpyrimidine-2,4-dione is Cc1c(N2CCN(Cc3cccc(F)c3)CC2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1C.
What is the InChIKey of 3-[(2S)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,6-dimethylpyrimidine-2,4-dione?
The InChIKey is NOLANTIWVJFLBS-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-18-23(30-13-11-29(12-14-30)16-19-7-6-10-21(26)15-19)24(32)31(25(33)28(18)2)17-22(27)20-8-4-3-5-9-20/h3-10,15,22H,11-14,16-17,27H2,1-2H3/t22-/m1/s1.
What are the key properties of 3-[(2S)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,6-dimethylpyrimidine-2,4-dione?
3-[(2S)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,6-dimethylpyrimidine-2,4-dione has a molecular weight of 451.55 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-2-phenylethyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 67144602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).