2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid

C21H22FN3O7 — CID 24830725

IUPAC2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(CC(=O)c2ccc(F)cc2)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C21H22FN3O7/c22-13-8-6-12(7-9-13)15(26)11-24-19(30)17(18(29)23-10-16(27)28)20(31)25(21(24)32)14-4-2-1-3-5-14/h6-9,14,30H,1-5,10-11H2,(H,23,29)(H,27,28)
InChIKeyDSUMKBLADMKKMO-UHFFFAOYSA-N
MW447.42 g/mol
LogP1.06
Rot. Bonds7

About 2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid

2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 24830725) has the molecular formula C21H22FN3O7 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
PubChem CID24830725
Molecular FormulaC21H22FN3O7
Molecular Weight447.42 g/mol
Exact Mass447.14
IUPAC Name2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(CC(=O)c2ccc(F)cc2)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C21H22FN3O7/c22-13-8-6-12(7-9-13)15(26)11-24-19(30)17(18(29)23-10-16(27)28)20(31)25(21(24)32)14-4-2-1-3-5-14/h6-9,14,30H,1-5,10-11H2,(H,23,29)(H,27,28)
InChIKeyDSUMKBLADMKKMO-UHFFFAOYSA-N
XLogP1.06
TPSA147.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,4-Dioxo-3,4,5,6,7,8-hexahydro-2H-quinazolin-1-yl)-N-(2-oxo-2-phenyl-ethyl)-propionamide
CID 44337900
(2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
CID 56774441
(2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid
CID 56774443
(2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid
CID 56774479
N-({1-Cyclohexyl-3-[(2-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl}carbonyl)glycine
CID 24829566
N-({1-Cyclohexyl-6-hydroxy-2,4-dioxo-3-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4-tetrahydro-5-pyrimidinyl}carbonyl)glycine
CID 24829570
N-({1-Cyclohexyl-3-[(2,3-difluorophenyl)methyl]-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl}carbonyl)glycine
CID 24830878
2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
CID 54053890
(2S)-2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]cyclohexyl]amino]-3-phenylpropanoic acid
CID 57658310
N-[(1-Cyclohexyl-3-{[4-fluoro-2-(trifluoromethyl)phenyl]methyl}-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)carbonyl]glycine
CID 59313197
N-({1-Cyclohexyl-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl}carbonyl)glycine
CID 59313204
N-[(1-Cyclohexyl-6-hydroxy-2,4-dioxo-3-{[4-(trifluoromethyl)phenyl]methyl}-1,2,3,4-tetrahydro-5-pyrimidinyl)carbonyl]glycine
CID 59313207

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid (CID 24830725) is 2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)n(CC(=O)c2ccc(F)cc2)c(=O)n(C2CCCCC2)c1=O.
What is the InChIKey of 2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is DSUMKBLADMKKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O7/c22-13-8-6-12(7-9-13)15(26)11-24-19(30)17(18(29)23-10-16(27)28)20(31)25(21(24)32)14-4-2-1-3-5-14/h6-9,14,30H,1-5,10-11H2,(H,23,29)(H,27,28).
What are the key properties of 2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 447.42 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 24830725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).