1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid

C28H31F6N3O5 — CID 11319400

IUPAC1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C(C)C)N(C)C)c2=O)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30F3N3O3.C2HF3O2/c1-15(2)21(30(4)5)14-32-25(33)23(17-9-7-12-22(35-6)24(17)29)16(3)31(26(32)34)13-18-19(27)10-8-11-20(18)28;3-2(4,5)1(6)7/h7-12,15,21H,13-14H2,1-6H3;(H,6,7)/t21-;/m0./s1
InChIKeyHUJPFFFOCGPJKD-BOXHHOBZSA-N
MW603.56 g/mol
LogP4.68
Rot. Bonds8

About 1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid

1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 11319400) has the molecular formula C28H31F6N3O5 and a molecular weight of 603.56 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID11319400
Molecular FormulaC28H31F6N3O5
Molecular Weight603.56 g/mol
Exact Mass603.22
IUPAC Name1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C(C)C)N(C)C)c2=O)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30F3N3O3.C2HF3O2/c1-15(2)21(30(4)5)14-32-25(33)23(17-9-7-12-22(35-6)24(17)29)16(3)31(26(32)34)13-18-19(27)10-8-11-20(18)28;3-2(4,5)1(6)7/h7-12,15,21H,13-14H2,1-6H3;(H,6,7)/t21-;/m0./s1
InChIKeyHUJPFFFOCGPJKD-BOXHHOBZSA-N
XLogP4.68
TPSA93.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 11319400) is 1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C(C)C)N(C)C)c2=O)c1F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is HUJPFFFOCGPJKD-BOXHHOBZSA-N. The full InChI is InChI=1S/C26H30F3N3O3.C2HF3O2/c1-15(2)21(30(4)5)14-32-25(33)23(17-9-7-12-22(35-6)24(17)29)16(3)31(26(32)34)13-18-19(27)10-8-11-20(18)28;3-2(4,5)1(6)7/h7-12,15,21H,13-14H2,1-6H3;(H,6,7)/t21-;/m0./s1.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?
1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 603.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11319400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).