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

C21H21F3IN3O6 — CID 68842213

IUPAC2-[[4-hydroxy-1-(1-iodocyclohexyl)-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(Cc2ccc(C(F)(F)F)cc2)c(=O)n(C2(I)CCCCC2)c1=O
InChIInChI=1S/C21H21F3IN3O6/c22-21(23,24)13-6-4-12(5-7-13)11-27-17(32)15(16(31)26-10-14(29)30)18(33)28(19(27)34)20(25)8-2-1-3-9-20/h4-7,32H,1-3,8-11H2,(H,26,31)(H,29,30)
InChIKeyRUMBCRSFAYDWOV-UHFFFAOYSA-N
MW595.31 g/mol
LogP2.65
Rot. Bonds6

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

2-[[4-hydroxy-1-(1-iodocyclohexyl)-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 68842213) has the molecular formula C21H21F3IN3O6 and a molecular weight of 595.31 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-(1-iodocyclohexyl)-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-(1-iodocyclohexyl)-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
PubChem CID68842213
Molecular FormulaC21H21F3IN3O6
Molecular Weight595.31 g/mol
Exact Mass595.04
IUPAC Name2-[[4-hydroxy-1-(1-iodocyclohexyl)-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(Cc2ccc(C(F)(F)F)cc2)c(=O)n(C2(I)CCCCC2)c1=O
InChIInChI=1S/C21H21F3IN3O6/c22-21(23,24)13-6-4-12(5-7-13)11-27-17(32)15(16(31)26-10-14(29)30)18(33)28(19(27)34)20(25)8-2-1-3-9-20/h4-7,32H,1-3,8-11H2,(H,26,31)(H,29,30)
InChIKeyRUMBCRSFAYDWOV-UHFFFAOYSA-N
XLogP2.65
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.31
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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

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Related Compounds

2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
CID 118176887
2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid
CID 54751436
2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid
CID 24832001
2-[(1-benzyl-6-hydroxy-2,4-dioxo-3-propylpyrimidine-5-carbonyl)amino]acetic acid
CID 24831663
2-[[4-hydroxy-3-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176867
2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685209
2-[[6-(3-cyanopyridin-1-ium-2-yl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 58102820
2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 59313200
2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24831505
2-[[1-cyclohexyl-3-[(2,3-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24830878
2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24831833
2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176945

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-(1-iodocyclohexyl)-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-(1-iodocyclohexyl)-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid (CID 68842213) is 2-[[4-hydroxy-1-(1-iodocyclohexyl)-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-(1-iodocyclohexyl)-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-(1-iodocyclohexyl)-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)n(Cc2ccc(C(F)(F)F)cc2)c(=O)n(C2(I)CCCCC2)c1=O.
What is the InChIKey of 2-[[4-hydroxy-1-(1-iodocyclohexyl)-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is RUMBCRSFAYDWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3IN3O6/c22-21(23,24)13-6-4-12(5-7-13)11-27-17(32)15(16(31)26-10-14(29)30)18(33)28(19(27)34)20(25)8-2-1-3-9-20/h4-7,32H,1-3,8-11H2,(H,26,31)(H,29,30).
What are the key properties of 2-[[4-hydroxy-1-(1-iodocyclohexyl)-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-(1-iodocyclohexyl)-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 595.31 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-(1-iodocyclohexyl)-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 68842213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).