3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione

C31H31ClF4N6O2 — CID 87285521

IUPAC3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccnc3Cl)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C31H31ClF4N6O2/c1-20-27(40-15-13-39(14-16-40)17-22-9-6-12-38-28(22)32)29(43)42(19-26(37)21-7-3-2-4-8-21)30(44)41(20)18-23-24(31(34,35)36)10-5-11-25(23)33/h2-12,26H,13-19,37H2,1H3/t26-/m0/s1
InChIKeyLQMHGCMQLZFNCZ-SANMLTNESA-N
MW631.07 g/mol
LogP4.60
Rot. Bonds8

About 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 87285521) has the molecular formula C31H31ClF4N6O2 and a molecular weight of 631.07 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
PubChem CID87285521
Molecular FormulaC31H31ClF4N6O2
Molecular Weight631.07 g/mol
Exact Mass630.21
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccnc3Cl)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C31H31ClF4N6O2/c1-20-27(40-15-13-39(14-16-40)17-22-9-6-12-38-28(22)32)29(43)42(19-26(37)21-7-3-2-4-8-21)30(44)41(20)18-23-24(31(34,35)36)10-5-11-25(23)33/h2-12,26H,13-19,37H2,1H3/t26-/m0/s1
InChIKeyLQMHGCMQLZFNCZ-SANMLTNESA-N
XLogP4.60
TPSA89.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.07
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione (CID 87285521) is 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione is Cc1c(N2CCN(Cc3cccnc3Cl)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?
The InChIKey is LQMHGCMQLZFNCZ-SANMLTNESA-N. The full InChI is InChI=1S/C31H31ClF4N6O2/c1-20-27(40-15-13-39(14-16-40)17-22-9-6-12-38-28(22)32)29(43)42(19-26(37)21-7-3-2-4-8-21)30(44)41(20)18-23-24(31(34,35)36)10-5-11-25(23)33/h2-12,26H,13-19,37H2,1H3/t26-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 631.07 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 87285521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).