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

C23H23Cl2N3O3 — CID 11669780

IUPAC2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1
InChIInChI=1S/C23H23Cl2N3O3/c1-23(2,21(29)30)16-6-4-5-15(11-16)19-13-20(28-22(27-19)31-3)26-10-9-14-7-8-17(24)12-18(14)25/h4-8,11-13H,9-10H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyFJKKCRCBBAXLQZ-UHFFFAOYSA-N
MW460.36 g/mol
LogP5.48
Rot. Bonds8

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

2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid (PubChem CID 11669780) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid
PubChem CID11669780
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC Name2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1
InChIInChI=1S/C23H23Cl2N3O3/c1-23(2,21(29)30)16-6-4-5-15(11-16)19-13-20(28-22(27-19)31-3)26-10-9-14-7-8-17(24)12-18(14)25/h4-8,11-13H,9-10H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyFJKKCRCBBAXLQZ-UHFFFAOYSA-N
XLogP5.48
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
2-(3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-4-fluoro-phenyl)-2-methyl-propionic acid
CID 53316574
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-(3-Chlorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724393
4-[[[4-(4-Chlorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724764
4-[[[4-(3-Chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724380
4-[[[4-(4-Chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724383

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid (CID 11669780) is 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid is COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1.
What is the InChIKey of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is FJKKCRCBBAXLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-23(2,21(29)30)16-6-4-5-15(11-16)19-13-20(28-22(27-19)31-3)26-10-9-14-7-8-17(24)12-18(14)25/h4-8,11-13H,9-10H2,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 460.36 g/mol, XLogP of 5.48, 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]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 11669780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).