3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid

C22H20N4O4 — CID 504031

IUPAC3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid
SMILESCOc1ccc(C#CCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C22H20N4O4/c1-29-19-8-7-14(10-16(19)11-17-13-25-22(24)26-20(17)23)4-3-9-30-18-6-2-5-15(12-18)21(27)28/h2,5-8,10,12-13H,9,11H2,1H3,(H,27,28)(H4,23,24,25,26)
InChIKeyQSXKRKHRVCAWRP-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.37
Rot. Bonds6

About 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid

3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid (PubChem CID 504031) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid
PubChem CID504031
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid
SMILESCOc1ccc(C#CCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C22H20N4O4/c1-29-19-8-7-14(10-16(19)11-17-13-25-22(24)26-20(17)23)4-3-9-30-18-6-2-5-15(12-18)21(27)28/h2,5-8,10,12-13H,9,11H2,1H3,(H,27,28)(H4,23,24,25,26)
InChIKeyQSXKRKHRVCAWRP-UHFFFAOYSA-N
XLogP2.37
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid?
The IUPAC name of 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid (CID 504031) is 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid.
What is the SMILES notation for 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid?
The canonical SMILES for 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid is COc1ccc(C#CCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N.
What is the InChIKey of 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid?
The InChIKey is QSXKRKHRVCAWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-29-19-8-7-14(10-16(19)11-17-13-25-22(24)26-20(17)23)4-3-9-30-18-6-2-5-15(12-18)21(27)28/h2,5-8,10,12-13H,9,11H2,1H3,(H,27,28)(H4,23,24,25,26).
What are the key properties of 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid?
3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid has a molecular weight of 404.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid is sourced from PubChem (CID 504031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).