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

C27H21N3O2 — CID 58629225

IUPAC3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(C#Cc3ccccc3)cc2)ncn1
InChIInChI=1S/C27H21N3O2/c31-27(32)25(17-22-9-5-2-6-10-22)30-26-18-24(28-19-29-26)23-15-13-21(14-16-23)12-11-20-7-3-1-4-8-20/h1-10,13-16,18-19,25H,17H2,(H,31,32)(H,28,29,30)
InChIKeyCBGSRTIDTAZXIT-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.65
Rot. Bonds6

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

3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 58629225) has the molecular formula C27H21N3O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
PubChem CID58629225
Molecular FormulaC27H21N3O2
Molecular Weight419.48 g/mol
Exact Mass419.16
IUPAC Name3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(C#Cc3ccccc3)cc2)ncn1
InChIInChI=1S/C27H21N3O2/c31-27(32)25(17-22-9-5-2-6-10-22)30-26-18-24(28-19-29-26)23-15-13-21(14-16-23)12-11-20-7-3-1-4-8-20/h1-10,13-16,18-19,25H,17H2,(H,31,32)(H,28,29,30)
InChIKeyCBGSRTIDTAZXIT-UHFFFAOYSA-N
XLogP4.65
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629333
2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629155
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
(Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate
CID 142893965
methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 58629255
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
(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 120964315

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid (CID 58629225) is 3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid is O=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(C#Cc3ccccc3)cc2)ncn1.
What is the InChIKey of 3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is CBGSRTIDTAZXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2/c31-27(32)25(17-22-9-5-2-6-10-22)30-26-18-24(28-19-29-26)23-15-13-21(14-16-23)12-11-20-7-3-1-4-8-20/h1-10,13-16,18-19,25H,17H2,(H,31,32)(H,28,29,30).
What are the key properties of 3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid?
3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 419.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 58629225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).