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

C26H23ClFN3O2 — CID 11261693

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione
SMILESCc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1Cl
InChIInChI=1S/C26H23ClFN3O2/c1-17-24(20-12-6-8-14-22(20)28)25(32)31(16-23(29)18-9-3-2-4-10-18)26(33)30(17)15-19-11-5-7-13-21(19)27/h2-14,23H,15-16,29H2,1H3/t23-/m0/s1
InChIKeyLASFIFMJKOEHQE-QHCPKHFHSA-N
MW463.94 g/mol
LogP4.53
Rot. Bonds6

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

3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione (PubChem CID 11261693) has the molecular formula C26H23ClFN3O2 and a molecular weight of 463.94 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione
PubChem CID11261693
Molecular FormulaC26H23ClFN3O2
Molecular Weight463.94 g/mol
Exact Mass463.15
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione
SMILESCc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1Cl
InChIInChI=1S/C26H23ClFN3O2/c1-17-24(20-12-6-8-14-22(20)28)25(32)31(16-23(29)18-9-3-2-4-10-18)26(33)30(17)15-19-11-5-7-13-21(19)27/h2-14,23H,15-16,29H2,1H3/t23-/m0/s1
InChIKeyLASFIFMJKOEHQE-QHCPKHFHSA-N
XLogP4.53
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione (CID 11261693) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione is Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1Cl.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione?
The InChIKey is LASFIFMJKOEHQE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23ClFN3O2/c1-17-24(20-12-6-8-14-22(20)28)25(32)31(16-23(29)18-9-3-2-4-10-18)26(33)30(17)15-19-11-5-7-13-21(19)27/h2-14,23H,15-16,29H2,1H3/t23-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione has a molecular weight of 463.94 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11261693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).