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

C22H24N4O4 — CID 5271419

IUPAC2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid
SMILESCOc1ccc(CCCOc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C22H24N4O4/c1-29-18-9-8-14(11-15(18)12-16-13-25-22(24)26-20(16)23)5-4-10-30-19-7-3-2-6-17(19)21(27)28/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(H,27,28)(H4,23,24,25,26)
InChIKeyYVCCSPPDNARUOV-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.95
Rot. Bonds9

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

2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid (PubChem CID 5271419) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid
PubChem CID5271419
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid
SMILESCOc1ccc(CCCOc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C22H24N4O4/c1-29-18-9-8-14(11-15(18)12-16-13-25-22(24)26-20(16)23)5-4-10-30-19-7-3-2-6-17(19)21(27)28/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(H,27,28)(H4,23,24,25,26)
InChIKeyYVCCSPPDNARUOV-UHFFFAOYSA-N
XLogP2.95
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid?
The IUPAC name of 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid (CID 5271419) is 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid.
What is the SMILES notation for 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid?
The canonical SMILES for 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid is COc1ccc(CCCOc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N.
What is the InChIKey of 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid?
The InChIKey is YVCCSPPDNARUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-29-18-9-8-14(11-15(18)12-16-13-25-22(24)26-20(16)23)5-4-10-30-19-7-3-2-6-17(19)21(27)28/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(H,27,28)(H4,23,24,25,26).
What are the key properties of 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid?
2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid has a molecular weight of 408.46 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid is sourced from PubChem (CID 5271419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).