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

C31H32ClF2N5O2 — CID 53238731

IUPAC3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3ccc(Cl)cc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C31H32ClF2N5O2/c1-21-29(37-16-14-36(15-17-37)18-22-10-12-24(32)13-11-22)30(40)39(20-28(35)23-6-3-2-4-7-23)31(41)38(21)19-25-26(33)8-5-9-27(25)34/h2-13,28H,14-20,35H2,1H3/t28-/m0/s1
InChIKeyUBKKIYPGTRZKRQ-NDEPHWFRSA-N
MW580.08 g/mol
LogP4.32
Rot. Bonds8

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

3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 53238731) has the molecular formula C31H32ClF2N5O2 and a molecular weight of 580.08 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
PubChem CID53238731
Molecular FormulaC31H32ClF2N5O2
Molecular Weight580.08 g/mol
Exact Mass579.22
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3ccc(Cl)cc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C31H32ClF2N5O2/c1-21-29(37-16-14-36(15-17-37)18-22-10-12-24(32)13-11-22)30(40)39(20-28(35)23-6-3-2-4-7-23)31(41)38(21)19-25-26(33)8-5-9-27(25)34/h2-13,28H,14-20,35H2,1H3/t28-/m0/s1
InChIKeyUBKKIYPGTRZKRQ-NDEPHWFRSA-N
XLogP4.32
TPSA76.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.08
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione (CID 53238731) is 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione is Cc1c(N2CCN(Cc3ccc(Cl)cc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
The InChIKey is UBKKIYPGTRZKRQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H32ClF2N5O2/c1-21-29(37-16-14-36(15-17-37)18-22-10-12-24(32)13-11-22)30(40)39(20-28(35)23-6-3-2-4-7-23)31(41)38(21)19-25-26(33)8-5-9-27(25)34/h2-13,28H,14-20,35H2,1H3/t28-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 580.08 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 53238731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).