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

C20H20F3N3O6 — CID 24829570

IUPAC2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[(2,4,6-trifluorophenyl)methyl]pyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(Cc2c(F)cc(F)cc2F)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C20H20F3N3O6/c21-10-6-13(22)12(14(23)7-10)9-25-18(30)16(17(29)24-8-15(27)28)19(31)26(20(25)32)11-4-2-1-3-5-11/h6-7,11,30H,1-5,8-9H2,(H,24,29)(H,27,28)
InChIKeyWOWOMZXXXMUUIY-UHFFFAOYSA-N
MW455.39 g/mol
LogP1.50
Rot. Bonds6

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

2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[(2,4,6-trifluorophenyl)methyl]pyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 24829570) has the molecular formula C20H20F3N3O6 and a molecular weight of 455.39 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[(2,4,6-trifluorophenyl)methyl]pyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[(2,4,6-trifluorophenyl)methyl]pyrimidine-5-carbonyl]amino]acetic acid
PubChem CID24829570
Molecular FormulaC20H20F3N3O6
Molecular Weight455.39 g/mol
Exact Mass455.13
IUPAC Name2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[(2,4,6-trifluorophenyl)methyl]pyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(Cc2c(F)cc(F)cc2F)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C20H20F3N3O6/c21-10-6-13(22)12(14(23)7-10)9-25-18(30)16(17(29)24-8-15(27)28)19(31)26(20(25)32)11-4-2-1-3-5-11/h6-7,11,30H,1-5,8-9H2,(H,24,29)(H,27,28)
InChIKeyWOWOMZXXXMUUIY-UHFFFAOYSA-N
XLogP1.50
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[(2,4,6-trifluorophenyl)methyl]pyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[(2,4,6-trifluorophenyl)methyl]pyrimidine-5-carbonyl]amino]acetic acid (CID 24829570) is 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[(2,4,6-trifluorophenyl)methyl]pyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[(2,4,6-trifluorophenyl)methyl]pyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[(2,4,6-trifluorophenyl)methyl]pyrimidine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)n(Cc2c(F)cc(F)cc2F)c(=O)n(C2CCCCC2)c1=O.
What is the InChIKey of 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[(2,4,6-trifluorophenyl)methyl]pyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is WOWOMZXXXMUUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O6/c21-10-6-13(22)12(14(23)7-10)9-25-18(30)16(17(29)24-8-15(27)28)19(31)26(20(25)32)11-4-2-1-3-5-11/h6-7,11,30H,1-5,8-9H2,(H,24,29)(H,27,28).
What are the key properties of 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[(2,4,6-trifluorophenyl)methyl]pyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[(2,4,6-trifluorophenyl)methyl]pyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 455.39 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[(2,4,6-trifluorophenyl)methyl]pyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 24829570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).