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

C25H25Cl2N3O4 — CID 11584210

IUPAC4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]oxane-4-carboxylic acid
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C3(C(=O)O)CCOCC3)c2)n1
InChIInChI=1S/C25H25Cl2N3O4/c1-33-24-29-21(15-22(30-24)28-10-7-16-5-6-19(26)14-20(16)27)17-3-2-4-18(13-17)25(23(31)32)8-11-34-12-9-25/h2-6,13-15H,7-12H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyQBDCAGNZOIEWRB-UHFFFAOYSA-N
MW502.40 g/mol
LogP5.25
Rot. Bonds8

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

4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]oxane-4-carboxylic acid (PubChem CID 11584210) has the molecular formula C25H25Cl2N3O4 and a molecular weight of 502.40 g/mol. Its IUPAC name is 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]oxane-4-carboxylic acid
PubChem CID11584210
Molecular FormulaC25H25Cl2N3O4
Molecular Weight502.40 g/mol
Exact Mass501.12
IUPAC Name4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]oxane-4-carboxylic acid
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C3(C(=O)O)CCOCC3)c2)n1
InChIInChI=1S/C25H25Cl2N3O4/c1-33-24-29-21(15-22(30-24)28-10-7-16-5-6-19(26)14-20(16)27)17-3-2-4-18(13-17)25(23(31)32)8-11-34-12-9-25/h2-6,13-15H,7-12H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyQBDCAGNZOIEWRB-UHFFFAOYSA-N
XLogP5.25
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]oxane-4-carboxylic 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
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
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
(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-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid
CID 71106615
4-[3-[6-[2-(2,4-Dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid
CID 87680679

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]oxane-4-carboxylic acid (CID 11584210) is 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]oxane-4-carboxylic acid is COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C3(C(=O)O)CCOCC3)c2)n1.
What is the InChIKey of 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]oxane-4-carboxylic acid?
The InChIKey is QBDCAGNZOIEWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4/c1-33-24-29-21(15-22(30-24)28-10-7-16-5-6-19(26)14-20(16)27)17-3-2-4-18(13-17)25(23(31)32)8-11-34-12-9-25/h2-6,13-15H,7-12H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]oxane-4-carboxylic acid?
4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]oxane-4-carboxylic acid has a molecular weight of 502.40 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 11584210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).