2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid

C23H22Cl2FN3O3 — CID 53316574

IUPAC2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cc(C(C)(C)C(=O)O)ccc2F)n1
InChIInChI=1S/C23H22Cl2FN3O3/c1-23(2,21(30)31)14-5-7-18(26)16(10-14)19-12-20(29-22(28-19)32-3)27-9-8-13-4-6-15(24)11-17(13)25/h4-7,10-12H,8-9H2,1-3H3,(H,30,31)(H,27,28,29)
InChIKeyAWZWXWUFDXJWRX-UHFFFAOYSA-N
MW478.35 g/mol
LogP5.61
Rot. Bonds8

About 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid

2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid (PubChem CID 53316574) has the molecular formula C23H22Cl2FN3O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid
PubChem CID53316574
Molecular FormulaC23H22Cl2FN3O3
Molecular Weight478.35 g/mol
Exact Mass477.10
IUPAC Name2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cc(C(C)(C)C(=O)O)ccc2F)n1
InChIInChI=1S/C23H22Cl2FN3O3/c1-23(2,21(30)31)14-5-7-18(26)16(10-14)19-12-20(29-22(28-19)32-3)27-9-8-13-4-6-15(24)11-17(13)25/h4-7,10-12H,8-9H2,1-3H3,(H,30,31)(H,27,28,29)
InChIKeyAWZWXWUFDXJWRX-UHFFFAOYSA-N
XLogP5.61
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.35
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

(3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-phenyl)-difluoro-acetic acid
CID 11540010
4-(3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-phenyl)-tetrahydro-pyran-4-carboxylic acid
CID 11584210
Pgd2-IN-1
CID 11669780
1-(3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-phenyl)-cyclopentanecarboxylic acid
CID 53316575
3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-benzoic acid
CID 53320527
2-{3-[6-(2,2-Difluoro-2-phenyl-ethylamino)-2-methoxy-pyrimidin-4-yl]-phenyl}-2-methyl-propionic acid
CID 53321679
2-(3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxymethyl-pyrimidin-4-yl}-phenyl)-2-methyl-propionic acid
CID 53323151
4-[[[4-(2-Chlorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724389
4-[[[4-(4-Chlorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724764
4-[[[4-(4-Chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724383
2-[4-(4-Chloro-2-fluoro-phenyl)-6-methyl-2-(1-piperidyl)pyrimidin-5-yl]pentanoic acid
CID 50997146
2-(4-(4-Chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl)pentanoic acid
CID 66955817

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid (CID 53316574) is 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid is COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cc(C(C)(C)C(=O)O)ccc2F)n1.
What is the InChIKey of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid?
The InChIKey is AWZWXWUFDXJWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O3/c1-23(2,21(30)31)14-5-7-18(26)16(10-14)19-12-20(29-22(28-19)32-3)27-9-8-13-4-6-15(24)11-17(13)25/h4-7,10-12H,8-9H2,1-3H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid?
2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 478.35 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-4-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 53316574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).