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

C27H24F3N3O2 — CID 11375759

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methylphenyl)-6-methylpyrimidine-2,4-dione
SMILESCc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIInChI=1S/C27H24F3N3O2/c1-16-8-6-11-19(25(16)30)24-17(2)32(14-20-21(28)12-7-13-22(20)29)27(35)33(26(24)34)15-23(31)18-9-4-3-5-10-18/h3-13,23H,14-15,31H2,1-2H3/t23-/m0/s1
InChIKeyGYGHMJHBRABFSY-QHCPKHFHSA-N
MW479.50 g/mol
LogP4.46
Rot. Bonds6

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

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methylphenyl)-6-methylpyrimidine-2,4-dione (PubChem CID 11375759) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methylphenyl)-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methylphenyl)-6-methylpyrimidine-2,4-dione
PubChem CID11375759
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methylphenyl)-6-methylpyrimidine-2,4-dione
SMILESCc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIInChI=1S/C27H24F3N3O2/c1-16-8-6-11-19(25(16)30)24-17(2)32(14-20-21(28)12-7-13-22(20)29)27(35)33(26(24)34)15-23(31)18-9-4-3-5-10-18/h3-13,23H,14-15,31H2,1-2H3/t23-/m0/s1
InChIKeyGYGHMJHBRABFSY-QHCPKHFHSA-N
XLogP4.46
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.46
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-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methylphenyl)-6-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methylphenyl)-6-methylpyrimidine-2,4-dione (CID 11375759) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methylphenyl)-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methylphenyl)-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methylphenyl)-6-methylpyrimidine-2,4-dione is Cc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methylphenyl)-6-methylpyrimidine-2,4-dione?
The InChIKey is GYGHMJHBRABFSY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24F3N3O2/c1-16-8-6-11-19(25(16)30)24-17(2)32(14-20-21(28)12-7-13-22(20)29)27(35)33(26(24)34)15-23(31)18-9-4-3-5-10-18/h3-13,23H,14-15,31H2,1-2H3/t23-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methylphenyl)-6-methylpyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methylphenyl)-6-methylpyrimidine-2,4-dione has a molecular weight of 479.50 g/mol, XLogP of 4.46, 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-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methylphenyl)-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11375759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).