5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid

C17H18F3N3O4 — CID 155590538

IUPAC5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid
SMILESCCOc1c(C(=O)O)nc(N(C)Cc2ccccc2C(F)(F)F)n(C)c1=O
InChIInChI=1S/C17H18F3N3O4/c1-4-27-13-12(15(25)26)21-16(23(3)14(13)24)22(2)9-10-7-5-6-8-11(10)17(18,19)20/h5-8H,4,9H2,1-3H3,(H,25,26)
InChIKeySZRRIBWNEFZSPU-UHFFFAOYSA-N
MW385.34 g/mol
LogP2.53
Rot. Bonds6

About 5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid

5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid (PubChem CID 155590538) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is 5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid
PubChem CID155590538
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid
SMILESCCOc1c(C(=O)O)nc(N(C)Cc2ccccc2C(F)(F)F)n(C)c1=O
InChIInChI=1S/C17H18F3N3O4/c1-4-27-13-12(15(25)26)21-16(23(3)14(13)24)22(2)9-10-7-5-6-8-11(10)17(18,19)20/h5-8H,4,9H2,1-3H3,(H,25,26)
InChIKeySZRRIBWNEFZSPU-UHFFFAOYSA-N
XLogP2.53
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid?
The IUPAC name of 5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid (CID 155590538) is 5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid?
The canonical SMILES for 5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid is CCOc1c(C(=O)O)nc(N(C)Cc2ccccc2C(F)(F)F)n(C)c1=O.
What is the InChIKey of 5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid?
The InChIKey is SZRRIBWNEFZSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-4-27-13-12(15(25)26)21-16(23(3)14(13)24)22(2)9-10-7-5-6-8-11(10)17(18,19)20/h5-8H,4,9H2,1-3H3,(H,25,26).
What are the key properties of 5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid?
5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid has a molecular weight of 385.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 155590538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).