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

C22H20N4O4 — CID 504030

IUPAC2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid
SMILESCOc1ccc(C#CCOc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C22H20N4O4/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,10,12H2,1H3,(H,27,28)(H4,23,24,25,26)
InChIKeyOFMQCOABEHAXGV-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.37
Rot. Bonds6

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

2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid (PubChem CID 504030) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid
PubChem CID504030
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid
SMILESCOc1ccc(C#CCOc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C22H20N4O4/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,10,12H2,1H3,(H,27,28)(H4,23,24,25,26)
InChIKeyOFMQCOABEHAXGV-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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Related Compounds

4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid
CID 5271424
5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]pent-4-ynoic acid
CID 6481077
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-[2-(2,3-dimethoxyphenyl)ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67665756
7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 57013289
5-[[4,5-dimethoxy-2-(2-phenylpropyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 69180694
2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone
CID 54374559
5-[(2-ethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 10562267
3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid
CID 81446561
5-[[3-methoxy-4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 11419251
5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one
CID 58664281
ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate
CID 19081577

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid?
The IUPAC name of 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid (CID 504030) is 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid.
What is the SMILES notation for 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid?
The canonical SMILES for 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid is COc1ccc(C#CCOc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N.
What is the InChIKey of 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid?
The InChIKey is OFMQCOABEHAXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/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,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]prop-2-ynoxy]benzoic acid?
2-[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 2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid is sourced from PubChem (CID 504030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).