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

C24H25Cl2N3O3 — CID 53323151

IUPAC2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-(methoxymethyl)pyrimidin-4-yl]phenyl]-2-methylpropanoic acid
SMILESCOCc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1
InChIInChI=1S/C24H25Cl2N3O3/c1-24(2,23(30)31)17-6-4-5-16(11-17)20-13-21(29-22(28-20)14-32-3)27-10-9-15-7-8-18(25)12-19(15)26/h4-8,11-13H,9-10,14H2,1-3H3,(H,30,31)(H,27,28,29)
InChIKeySBPWDGHALBJDEV-UHFFFAOYSA-N
MW474.39 g/mol
LogP5.61
Rot. Bonds9

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

2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-(methoxymethyl)pyrimidin-4-yl]phenyl]-2-methylpropanoic acid (PubChem CID 53323151) has the molecular formula C24H25Cl2N3O3 and a molecular weight of 474.39 g/mol. Its IUPAC name is 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-(methoxymethyl)pyrimidin-4-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-(methoxymethyl)pyrimidin-4-yl]phenyl]-2-methylpropanoic acid
PubChem CID53323151
Molecular FormulaC24H25Cl2N3O3
Molecular Weight474.39 g/mol
Exact Mass473.13
IUPAC Name2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-(methoxymethyl)pyrimidin-4-yl]phenyl]-2-methylpropanoic acid
SMILESCOCc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1
InChIInChI=1S/C24H25Cl2N3O3/c1-24(2,23(30)31)17-6-4-5-16(11-17)20-13-21(29-22(28-20)14-32-3)27-10-9-15-7-8-18(25)12-19(15)26/h4-8,11-13H,9-10,14H2,1-3H3,(H,30,31)(H,27,28,29)
InChIKeySBPWDGHALBJDEV-UHFFFAOYSA-N
XLogP5.61
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-(methoxymethyl)pyrimidin-4-yl]phenyl]-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
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
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
(3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-phenyl)-difluoro-acetic acid ethyl ester
CID 57636055
2-[3-[6-[2-(2,4-Dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetamide
CID 69069877

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-(methoxymethyl)pyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-(methoxymethyl)pyrimidin-4-yl]phenyl]-2-methylpropanoic acid (CID 53323151) is 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-(methoxymethyl)pyrimidin-4-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-(methoxymethyl)pyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-(methoxymethyl)pyrimidin-4-yl]phenyl]-2-methylpropanoic acid is COCc1nc(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-(methoxymethyl)pyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is SBPWDGHALBJDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O3/c1-24(2,23(30)31)17-6-4-5-16(11-17)20-13-21(29-22(28-20)14-32-3)27-10-9-15-7-8-18(25)12-19(15)26/h4-8,11-13H,9-10,14H2,1-3H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-(methoxymethyl)pyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-(methoxymethyl)pyrimidin-4-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 474.39 g/mol, XLogP of 5.61, 9 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-(methoxymethyl)pyrimidin-4-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 53323151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).