1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione

C29H27F4N3O3 — CID 59826729

IUPAC1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione
SMILESCN[C@@H](CCn1c(=O)c(-c2ccccc2)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1O
InChIInChI=1S/C29H27F4N3O3/c1-18-26(19-9-4-3-5-10-19)27(38)35(16-15-24(34-2)20-11-6-7-14-25(20)37)28(39)36(18)17-21-22(29(31,32)33)12-8-13-23(21)30/h3-14,24,34,37H,15-17H2,1-2H3/t24-/m0/s1
InChIKeyBWLYWFLQNWXNEK-DEOSSOPVSA-N
MW541.55 g/mol
LogP5.25
Rot. Bonds8

About 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione

1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione (PubChem CID 59826729) has the molecular formula C29H27F4N3O3 and a molecular weight of 541.55 g/mol. Its IUPAC name is 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione
PubChem CID59826729
Molecular FormulaC29H27F4N3O3
Molecular Weight541.55 g/mol
Exact Mass541.20
IUPAC Name1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione
SMILESCN[C@@H](CCn1c(=O)c(-c2ccccc2)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1O
InChIInChI=1S/C29H27F4N3O3/c1-18-26(19-9-4-3-5-10-19)27(38)35(16-15-24(34-2)20-11-6-7-14-25(20)37)28(39)36(18)17-21-22(29(31,32)33)12-8-13-23(21)30/h3-14,24,34,37H,15-17H2,1-2H3/t24-/m0/s1
InChIKeyBWLYWFLQNWXNEK-DEOSSOPVSA-N
XLogP5.25
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione?
The IUPAC name of 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione (CID 59826729) is 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione is CN[C@@H](CCn1c(=O)c(-c2ccccc2)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1O.
What is the InChIKey of 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione?
The InChIKey is BWLYWFLQNWXNEK-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H27F4N3O3/c1-18-26(19-9-4-3-5-10-19)27(38)35(16-15-24(34-2)20-11-6-7-14-25(20)37)28(39)36(18)17-21-22(29(31,32)33)12-8-13-23(21)30/h3-14,24,34,37H,15-17H2,1-2H3/t24-/m0/s1.
What are the key properties of 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione?
1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione has a molecular weight of 541.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 59826729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).