3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanoic acid;sulfuric acid

C18H18N4O6S — CID 134208670

IUPAC3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanoic acid;sulfuric acid
SMILESNc1cc(-c2ccc(-c3cncnc3)cc2CCC(=O)O)ccn1.O=S(=O)(O)O
InChIInChI=1S/C18H16N4O2.H2O4S/c19-17-8-14(5-6-22-17)16-3-1-12(15-9-20-11-21-10-15)7-13(16)2-4-18(23)24;1-5(2,3)4/h1,3,5-11H,2,4H2,(H2,19,22)(H,23,24);(H2,1,2,3,4)
InChIKeyVIUUBQUEHOWYNZ-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.15
Rot. Bonds5

About 3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanoic acid;sulfuric acid

3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanoic acid;sulfuric acid (PubChem CID 134208670) has the molecular formula C18H18N4O6S and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanoic acid;sulfuric acid.

Molecular Properties

Compound Name3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanoic acid;sulfuric acid
PubChem CID134208670
Molecular FormulaC18H18N4O6S
Molecular Weight418.43 g/mol
Exact Mass418.09
IUPAC Name3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanoic acid;sulfuric acid
SMILESNc1cc(-c2ccc(-c3cncnc3)cc2CCC(=O)O)ccn1.O=S(=O)(O)O
InChIInChI=1S/C18H16N4O2.H2O4S/c19-17-8-14(5-6-22-17)16-3-1-12(15-9-20-11-21-10-15)7-13(16)2-4-18(23)24;1-5(2,3)4/h1,3,5-11H,2,4H2,(H2,19,22)(H,23,24);(H2,1,2,3,4)
InChIKeyVIUUBQUEHOWYNZ-UHFFFAOYSA-N
XLogP2.15
TPSA176.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanamide
CID 134220110
ethyl 3-[2-(6-aminopyrimidin-4-yl)-5-pyrimidin-5-ylphenyl]propanoate
CID 134208717
3-[2-[3,5-bis(methanesulfonamido)phenyl]-5-pyrimidin-5-ylphenyl]propanamide
CID 134208666
4-pyrimidin-5-ylpyridine-2-carboxylic acid
CID 130927347
4-(3,4-diethylphenyl)pyridin-2-amine
CID 102821959
3-(2-bicyclo[3.1.0]hexa-1,3,5-trienyl)propanoic acid
CID 66864173
3-(2-amino-4-phenylphenyl)propanoic acid
CID 67367473
3-(4-phenyl-2-pyridinyl)propanoic acid
CID 115003999
3-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-pyridin-3-ylphenyl]propanamide
CID 134208754
3-(3-naphthalen-2-yl-4-pyridinyl)propanoic acid
CID 162352589
3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
CID 18376209
5-(2-amino-4-pyridinyl)pyridin-2-amine
CID 69116812

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanoic acid;sulfuric acid?
The IUPAC name of 3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanoic acid;sulfuric acid (CID 134208670) is 3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanoic acid;sulfuric acid.
What is the SMILES notation for 3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanoic acid;sulfuric acid?
The canonical SMILES for 3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanoic acid;sulfuric acid is Nc1cc(-c2ccc(-c3cncnc3)cc2CCC(=O)O)ccn1.O=S(=O)(O)O.
What is the InChIKey of 3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanoic acid;sulfuric acid?
The InChIKey is VIUUBQUEHOWYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2.H2O4S/c19-17-8-14(5-6-22-17)16-3-1-12(15-9-20-11-21-10-15)7-13(16)2-4-18(23)24;1-5(2,3)4/h1,3,5-11H,2,4H2,(H2,19,22)(H,23,24);(H2,1,2,3,4).
What are the key properties of 3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanoic acid;sulfuric acid?
3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanoic acid;sulfuric acid has a molecular weight of 418.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-4-pyridinyl)-5-pyrimidin-5-ylphenyl]propanoic acid;sulfuric acid is sourced from PubChem (CID 134208670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).