[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid

C29H27F6N4O3- — CID 158282146

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid
SMILESCN(C)CCOc1ncc(-c2cccc3ccccc23)c(C(=O)O)n1.C[N-]Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19N3O3.C10H8F6N/c1-22(2)10-11-25-19-20-12-16(17(21-19)18(23)24)15-9-5-7-13-6-3-4-8-14(13)15;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-9,12H,10-11H2,1-2H3,(H,23,24);2-4H,5H2,1H3/q;-1
InChIKeyGKIMNYLDOSFIHF-UHFFFAOYSA-N
MW593.55 g/mol
LogP7.16
Rot. Bonds8

About [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid

[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid (PubChem CID 158282146) has the molecular formula C29H27F6N4O3- and a molecular weight of 593.55 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid
PubChem CID158282146
Molecular FormulaC29H27F6N4O3-
Molecular Weight593.55 g/mol
Exact Mass593.20
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid
SMILESCN(C)CCOc1ncc(-c2cccc3ccccc23)c(C(=O)O)n1.C[N-]Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19N3O3.C10H8F6N/c1-22(2)10-11-25-19-20-12-16(17(21-19)18(23)24)15-9-5-7-13-6-3-4-8-14(13)15;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-9,12H,10-11H2,1-2H3,(H,23,24);2-4H,5H2,1H3/q;-1
InChIKeyGKIMNYLDOSFIHF-UHFFFAOYSA-N
XLogP7.16
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.55
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid (CID 158282146) is [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid is CN(C)CCOc1ncc(-c2cccc3ccccc23)c(C(=O)O)n1.C[N-]Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid?
The InChIKey is GKIMNYLDOSFIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3.C10H8F6N/c1-22(2)10-11-25-19-20-12-16(17(21-19)18(23)24)15-9-5-7-13-6-3-4-8-14(13)15;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-9,12H,10-11H2,1-2H3,(H,23,24);2-4H,5H2,1H3/q;-1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid?
[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid has a molecular weight of 593.55 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 158282146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).