3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid

C25H22N4O3 — CID 58629209

IUPAC3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccncc3)cc2)ncn1
InChIInChI=1S/C25H22N4O3/c30-25(31)23(14-18-4-2-1-3-5-18)29-24-15-22(27-17-28-24)20-6-8-21(9-7-20)32-16-19-10-12-26-13-11-19/h1-13,15,17,23H,14,16H2,(H,30,31)(H,27,28,29)
InChIKeyTWNZOLSVQRLJOW-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.23
Rot. Bonds9

About 3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid

3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 58629209) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid
PubChem CID58629209
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccncc3)cc2)ncn1
InChIInChI=1S/C25H22N4O3/c30-25(31)23(14-18-4-2-1-3-5-18)29-24-15-22(27-17-28-24)20-6-8-21(9-7-20)32-16-19-10-12-26-13-11-19/h1-13,15,17,23H,14,16H2,(H,30,31)(H,27,28,29)
InChIKeyTWNZOLSVQRLJOW-UHFFFAOYSA-N
XLogP4.23
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629329
2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629333
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
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
3-phenyl-2-[[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 58629361
2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629155
(2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 86604690
2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364521
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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid (CID 58629209) is 3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid is O=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccncc3)cc2)ncn1.
What is the InChIKey of 3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is TWNZOLSVQRLJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c30-25(31)23(14-18-4-2-1-3-5-18)29-24-15-22(27-17-28-24)20-6-8-21(9-7-20)32-16-19-10-12-26-13-11-19/h1-13,15,17,23H,14,16H2,(H,30,31)(H,27,28,29).
What are the key properties of 3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid?
3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 426.48 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 58629209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).