3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid

C25H20ClN3O5 — CID 171855129

IUPAC3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid
SMILESCOc1cc(Nc2ncc(-c3ccc(C(=O)O)cc3Oc3ccc(Cl)cc3)cn2)cc(OC)c1
InChIInChI=1S/C25H20ClN3O5/c1-32-20-10-18(11-21(12-20)33-2)29-25-27-13-16(14-28-25)22-8-3-15(24(30)31)9-23(22)34-19-6-4-17(26)5-7-19/h3-14H,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyQGSNELOHUMDRQJ-UHFFFAOYSA-N
MW477.90 g/mol
LogP6.05
Rot. Bonds8

About 3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid

3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid (PubChem CID 171855129) has the molecular formula C25H20ClN3O5 and a molecular weight of 477.90 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid
PubChem CID171855129
Molecular FormulaC25H20ClN3O5
Molecular Weight477.90 g/mol
Exact Mass477.11
IUPAC Name3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid
SMILESCOc1cc(Nc2ncc(-c3ccc(C(=O)O)cc3Oc3ccc(Cl)cc3)cn2)cc(OC)c1
InChIInChI=1S/C25H20ClN3O5/c1-32-20-10-18(11-21(12-20)33-2)29-25-27-13-16(14-28-25)22-8-3-15(24(30)31)9-23(22)34-19-6-4-17(26)5-7-19/h3-14H,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyQGSNELOHUMDRQJ-UHFFFAOYSA-N
XLogP6.05
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.90
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide
CID 171855153
4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid
CID 118603113
5-chloro-2-(3,5-dimethoxyanilino)benzoic acid
CID 63536953
5-chloro-6-(4-methoxyphenoxy)pyridine-3-carboxylic acid
CID 16784776
5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid
CID 58034984
2-(4-chloroanilino)-N-(2-methoxyphenyl)pyrimidine-5-carboxamide
CID 109268879
2-(4-chlorophenoxy)-N-(3,5-dimethoxyphenyl)-2-methylpropanamide
CID 848261
N-[4-(2-chloroethoxy)phenyl]-5-(2-methoxyphenyl)pyrimidin-2-amine
CID 67141573
4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
CID 20988525
2-(4-chloroanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
CID 109268889
3,4-diphenoxybenzoic acid
CID 70590459

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid?
The IUPAC name of 3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid (CID 171855129) is 3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid is COc1cc(Nc2ncc(-c3ccc(C(=O)O)cc3Oc3ccc(Cl)cc3)cn2)cc(OC)c1.
What is the InChIKey of 3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid?
The InChIKey is QGSNELOHUMDRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O5/c1-32-20-10-18(11-21(12-20)33-2)29-25-27-13-16(14-28-25)22-8-3-15(24(30)31)9-23(22)34-19-6-4-17(26)5-7-19/h3-14H,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid?
3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid has a molecular weight of 477.90 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 171855129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).