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

C26H22ClF2N3O2 — CID 11168311

IUPAC3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(-c2ccccc2Cl)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C26H22ClF2N3O2/c1-16-24(18-10-5-6-11-20(18)27)25(33)32(15-23(30)17-8-3-2-4-9-17)26(34)31(16)14-19-21(28)12-7-13-22(19)29/h2-13,23H,14-15,30H2,1H3/t23-/m0/s1
InChIKeyWSRSSHAEJAAIGD-QHCPKHFHSA-N
MW481.93 g/mol
LogP4.67
Rot. Bonds6

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

3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 11168311) has the molecular formula C26H22ClF2N3O2 and a molecular weight of 481.93 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
PubChem CID11168311
Molecular FormulaC26H22ClF2N3O2
Molecular Weight481.93 g/mol
Exact Mass481.14
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(-c2ccccc2Cl)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C26H22ClF2N3O2/c1-16-24(18-10-5-6-11-20(18)27)25(33)32(15-23(30)17-8-3-2-4-9-17)26(34)31(16)14-19-21(28)12-7-13-22(19)29/h2-13,23H,14-15,30H2,1H3/t23-/m0/s1
InChIKeyWSRSSHAEJAAIGD-QHCPKHFHSA-N
XLogP4.67
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 54.67
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]-5-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione (CID 11168311) is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione is Cc1c(-c2ccccc2Cl)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-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
The InChIKey is WSRSSHAEJAAIGD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22ClF2N3O2/c1-16-24(18-10-5-6-11-20(18)27)25(33)32(15-23(30)17-8-3-2-4-9-17)26(34)31(16)14-19-21(28)12-7-13-22(19)29/h2-13,23H,14-15,30H2,1H3/t23-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 481.93 g/mol, XLogP of 4.67, 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]-5-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11168311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).