1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid

C23H22FN3O3 — CID 70228417

IUPAC1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid
SMILESCOc1ccc(Cc2cnc(N3CCC3C(=O)O)nc2)c(F)c1-c1cccc(C)c1
InChIInChI=1S/C23H22FN3O3/c1-14-4-3-5-16(10-14)20-19(30-2)7-6-17(21(20)24)11-15-12-25-23(26-13-15)27-9-8-18(27)22(28)29/h3-7,10,12-13,18H,8-9,11H2,1-2H3,(H,28,29)
InChIKeyOXLKKDROUJTGIP-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.85
Rot. Bonds6

About 1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid

1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid (PubChem CID 70228417) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid
PubChem CID70228417
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid
SMILESCOc1ccc(Cc2cnc(N3CCC3C(=O)O)nc2)c(F)c1-c1cccc(C)c1
InChIInChI=1S/C23H22FN3O3/c1-14-4-3-5-16(10-14)20-19(30-2)7-6-17(21(20)24)11-15-12-25-23(26-13-15)27-9-8-18(27)22(28)29/h3-7,10,12-13,18H,8-9,11H2,1-2H3,(H,28,29)
InChIKeyOXLKKDROUJTGIP-UHFFFAOYSA-N
XLogP3.85
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic 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

2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid
CID 158063012
1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone
CID 58020277
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine
CID 58020028
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridin-2-amine;ethane
CID 143810459
2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino]ethanol
CID 70228503
2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol
CID 160582539
1-[[3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2H-pyridin-6-yl]methyl]-3-ethylurea
CID 42610873
N-benzyl-N-methyl-1-[5-(3-methylphenyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 53010331
1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid
CID 70325304
[4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-fluorophenyl]methylurea
CID 70229104
3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide
CID 140592593
1-[(5-fluoro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3946960

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid (CID 70228417) is 1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid is COc1ccc(Cc2cnc(N3CCC3C(=O)O)nc2)c(F)c1-c1cccc(C)c1.
What is the InChIKey of 1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid?
The InChIKey is OXLKKDROUJTGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-14-4-3-5-16(10-14)20-19(30-2)7-6-17(21(20)24)11-15-12-25-23(26-13-15)27-9-8-18(27)22(28)29/h3-7,10,12-13,18H,8-9,11H2,1-2H3,(H,28,29).
What are the key properties of 1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid?
1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid has a molecular weight of 407.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid is sourced from PubChem (CID 70228417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).