2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid

C26H22FN3O3 — CID 58629333

IUPAC2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3F)cc2)ncn1
InChIInChI=1S/C26H22FN3O3/c27-22-9-5-4-8-20(22)16-33-21-12-10-19(11-13-21)23-15-25(29-17-28-23)30-24(26(31)32)14-18-6-2-1-3-7-18/h1-13,15,17,24H,14,16H2,(H,31,32)(H,28,29,30)
InChIKeyWCLXNNJSMFBVDT-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.97
Rot. Bonds9

About 2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid

2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 58629333) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID58629333
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3F)cc2)ncn1
InChIInChI=1S/C26H22FN3O3/c27-22-9-5-4-8-20(22)16-33-21-12-10-19(11-13-21)23-15-25(29-17-28-23)30-24(26(31)32)14-18-6-2-1-3-7-18/h1-13,15,17,24H,14,16H2,(H,31,32)(H,28,29,30)
InChIKeyWCLXNNJSMFBVDT-UHFFFAOYSA-N
XLogP4.97
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629329
3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629209
2-[3-[4-[(2-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid
CID 58629332
3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629225
2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid
CID 142893994
2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629155
ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate
CID 141092456
2-[[6-[4-(2-phenylethoxy)phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid
CID 58629336
2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 157342760
methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 86604686
3-phenyl-2-[[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 58629361
(Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate
CID 142893965

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (CID 58629333) is 2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3F)cc2)ncn1.
What is the InChIKey of 2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is WCLXNNJSMFBVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c27-22-9-5-4-8-20(22)16-33-21-12-10-19(11-13-21)23-15-25(29-17-28-23)30-24(26(31)32)14-18-6-2-1-3-7-18/h1-13,15,17,24H,14,16H2,(H,31,32)(H,28,29,30).
What are the key properties of 2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 443.48 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 58629333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).