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

C31H25N3O2 — CID 58629329

IUPAC3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)ncn1
InChIInChI=1S/C31H25N3O2/c35-31(36)29(19-22-7-3-1-4-8-22)34-30-20-28(32-21-33-30)27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-5-2-6-10-23/h1-18,20-21,29H,19H2,(H,35,36)(H,32,33,34)
InChIKeyRWQODZHSHDLTHE-UHFFFAOYSA-N
MW471.56 g/mol
LogP6.59
Rot. Bonds8

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

3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 58629329) has the molecular formula C31H25N3O2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
PubChem CID58629329
Molecular FormulaC31H25N3O2
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Name3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)ncn1
InChIInChI=1S/C31H25N3O2/c35-31(36)29(19-22-7-3-1-4-8-22)34-30-20-28(32-21-33-30)27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-5-2-6-10-23/h1-18,20-21,29H,19H2,(H,35,36)(H,32,33,34)
InChIKeyRWQODZHSHDLTHE-UHFFFAOYSA-N
XLogP6.59
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629225
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-(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
2-[[6-[4-(2-phenylethoxy)phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid
CID 58629336
methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 58629255
(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 120964315
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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid (CID 58629329) is 3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid is O=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)ncn1.
What is the InChIKey of 3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is RWQODZHSHDLTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O2/c35-31(36)29(19-22-7-3-1-4-8-22)34-30-20-28(32-21-33-30)27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-5-2-6-10-23/h1-18,20-21,29H,19H2,(H,35,36)(H,32,33,34).
What are the key properties of 3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid?
3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 471.56 g/mol, XLogP of 6.59, 8 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-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 58629329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).