3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione

C27H22ClF4N3O3 — CID 11376252

IUPAC3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
SMILESCOc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1Cl
InChIInChI=1S/C27H22ClF4N3O3/c1-38-23-12-5-9-17(24(23)28)18-13-34(14-19-20(27(30,31)32)10-6-11-21(19)29)26(37)35(25(18)36)15-22(33)16-7-3-2-4-8-16/h2-13,22H,14-15,33H2,1H3/t22-/m0/s1
InChIKeyCKNBKJGROXDJEP-QFIPXVFZSA-N
MW547.94 g/mol
LogP5.25
Rot. Bonds7

About 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 11376252) has the molecular formula C27H22ClF4N3O3 and a molecular weight of 547.94 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
PubChem CID11376252
Molecular FormulaC27H22ClF4N3O3
Molecular Weight547.94 g/mol
Exact Mass547.13
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
SMILESCOc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1Cl
InChIInChI=1S/C27H22ClF4N3O3/c1-38-23-12-5-9-17(24(23)28)18-13-34(14-19-20(27(30,31)32)10-6-11-21(19)29)26(37)35(25(18)36)15-22(33)16-7-3-2-4-8-16/h2-13,22H,14-15,33H2,1H3/t22-/m0/s1
InChIKeyCKNBKJGROXDJEP-QFIPXVFZSA-N
XLogP5.25
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.94
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione (CID 11376252) is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione is COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1Cl.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is CKNBKJGROXDJEP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H22ClF4N3O3/c1-38-23-12-5-9-17(24(23)28)18-13-34(14-19-20(27(30,31)32)10-6-11-21(19)29)26(37)35(25(18)36)15-22(33)16-7-3-2-4-8-16/h2-13,22H,14-15,33H2,1H3/t22-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 547.94 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11376252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).