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

C22H20F3N3O4 — CID 155590518

IUPAC5-methoxy-1-methyl-2-[methyl-[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid
SMILESCOc1c(C(=O)O)nc(N(C)C(c2ccccc2)c2ccccc2C(F)(F)F)n(C)c1=O
InChIInChI=1S/C22H20F3N3O4/c1-27(21-26-16(20(30)31)18(32-3)19(29)28(21)2)17(13-9-5-4-6-10-13)14-11-7-8-12-15(14)22(23,24)25/h4-12,17H,1-3H3,(H,30,31)
InChIKeyCLRVRXPGQFXYLT-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.73
Rot. Bonds6

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

5-methoxy-1-methyl-2-[methyl-[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid (PubChem CID 155590518) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 5-methoxy-1-methyl-2-[methyl-[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-1-methyl-2-[methyl-[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid
PubChem CID155590518
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name5-methoxy-1-methyl-2-[methyl-[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid
SMILESCOc1c(C(=O)O)nc(N(C)C(c2ccccc2)c2ccccc2C(F)(F)F)n(C)c1=O
InChIInChI=1S/C22H20F3N3O4/c1-27(21-26-16(20(30)31)18(32-3)19(29)28(21)2)17(13-9-5-4-6-10-13)14-11-7-8-12-15(14)22(23,24)25/h4-12,17H,1-3H3,(H,30,31)
InChIKeyCLRVRXPGQFXYLT-UHFFFAOYSA-N
XLogP3.73
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-methyl-2-[methyl-[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid?
The IUPAC name of 5-methoxy-1-methyl-2-[methyl-[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid (CID 155590518) is 5-methoxy-1-methyl-2-[methyl-[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-methoxy-1-methyl-2-[methyl-[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid?
The canonical SMILES for 5-methoxy-1-methyl-2-[methyl-[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid is COc1c(C(=O)O)nc(N(C)C(c2ccccc2)c2ccccc2C(F)(F)F)n(C)c1=O.
What is the InChIKey of 5-methoxy-1-methyl-2-[methyl-[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid?
The InChIKey is CLRVRXPGQFXYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-27(21-26-16(20(30)31)18(32-3)19(29)28(21)2)17(13-9-5-4-6-10-13)14-11-7-8-12-15(14)22(23,24)25/h4-12,17H,1-3H3,(H,30,31).
What are the key properties of 5-methoxy-1-methyl-2-[methyl-[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid?
5-methoxy-1-methyl-2-[methyl-[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid has a molecular weight of 447.41 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-methyl-2-[methyl-[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 155590518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).