2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid

C22H18F3N3O6 — CID 24831503

IUPAC2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(Cc2ccccc2)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C22H18F3N3O6/c23-22(24,25)15-8-6-14(7-9-15)12-28-20(33)17(18(31)26-10-16(29)30)19(32)27(21(28)34)11-13-4-2-1-3-5-13/h1-9,32H,10-12H2,(H,26,31)(H,29,30)
InChIKeyBHOMFSAVILQRPP-UHFFFAOYSA-N
MW477.40 g/mol
LogP1.65
Rot. Bonds7

About 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid

2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 24831503) has the molecular formula C22H18F3N3O6 and a molecular weight of 477.40 g/mol. Its IUPAC name is 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
PubChem CID24831503
Molecular FormulaC22H18F3N3O6
Molecular Weight477.40 g/mol
Exact Mass477.11
IUPAC Name2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(Cc2ccccc2)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C22H18F3N3O6/c23-22(24,25)15-8-6-14(7-9-15)12-28-20(33)17(18(31)26-10-16(29)30)19(32)27(21(28)34)11-13-4-2-1-3-5-13/h1-9,32H,10-12H2,(H,26,31)(H,29,30)
InChIKeyBHOMFSAVILQRPP-UHFFFAOYSA-N
XLogP1.65
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid (CID 24831503) is 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)n(Cc2ccccc2)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is BHOMFSAVILQRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O6/c23-22(24,25)15-8-6-14(7-9-15)12-28-20(33)17(18(31)26-10-16(29)30)19(32)27(21(28)34)11-13-4-2-1-3-5-13/h1-9,32H,10-12H2,(H,26,31)(H,29,30).
What are the key properties of 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 477.40 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-benzyl-6-hydroxy-2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 24831503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).