2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)pyrimidin-5-yl]acetic acid

C26H22FN3O4 — CID 46880247

IUPAC2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)pyrimidin-5-yl]acetic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ncc(CC(=O)O)c(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C26H22FN3O4/c1-33-22-10-6-20(7-11-22)30(21-8-12-23(34-2)13-9-21)26-28-16-18(15-24(31)32)25(29-26)17-4-3-5-19(27)14-17/h3-14,16H,15H2,1-2H3,(H,31,32)
InChIKeyJKARWJQJJIBBHE-UHFFFAOYSA-N
MW459.48 g/mol
LogP5.40
Rot. Bonds8

About 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)pyrimidin-5-yl]acetic acid

2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)pyrimidin-5-yl]acetic acid (PubChem CID 46880247) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)pyrimidin-5-yl]acetic acid
PubChem CID46880247
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC Name2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)pyrimidin-5-yl]acetic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ncc(CC(=O)O)c(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C26H22FN3O4/c1-33-22-10-6-20(7-11-22)30(21-8-12-23(34-2)13-9-21)26-28-16-18(15-24(31)32)25(29-26)17-4-3-5-19(27)14-17/h3-14,16H,15H2,1-2H3,(H,31,32)
InChIKeyJKARWJQJJIBBHE-UHFFFAOYSA-N
XLogP5.40
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)pyrimidin-5-yl]acetic acid (CID 46880247) is 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)pyrimidin-5-yl]acetic acid is COc1ccc(N(c2ccc(OC)cc2)c2ncc(CC(=O)O)c(-c3cccc(F)c3)n2)cc1.
What is the InChIKey of 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)pyrimidin-5-yl]acetic acid?
The InChIKey is JKARWJQJJIBBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-33-22-10-6-20(7-11-22)30(21-8-12-23(34-2)13-9-21)26-28-16-18(15-24(31)32)25(29-26)17-4-3-5-19(27)14-17/h3-14,16H,15H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)pyrimidin-5-yl]acetic acid?
2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)pyrimidin-5-yl]acetic acid has a molecular weight of 459.48 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 46880247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).