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

C22H22N4O4 — CID 11475250

IUPAC2-[(E)-3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoxy]benzoic acid
SMILESCOc1ccc(/C=C/COc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C22H22N4O4/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/h2-9,11,13H,10,12H2,1H3,(H,27,28)(H4,23,24,25,26)/b5-4+
InChIKeyDINWCFBBTDJSMT-SNAWJCMRSA-N
MW406.44 g/mol
LogP3.03
Rot. Bonds8

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

2-[(E)-3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoxy]benzoic acid (PubChem CID 11475250) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[(E)-3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoxy]benzoic acid.

Molecular Properties

Compound Name2-[(E)-3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoxy]benzoic acid
PubChem CID11475250
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-[(E)-3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoxy]benzoic acid
SMILESCOc1ccc(/C=C/COc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C22H22N4O4/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/h2-9,11,13H,10,12H2,1H3,(H,27,28)(H4,23,24,25,26)/b5-4+
InChIKeyDINWCFBBTDJSMT-SNAWJCMRSA-N
XLogP3.03
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(E)-3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoxy]benzoic acid with MolForge

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Related Compounds

7-{3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl}hept-6-ynoic acid
CID 504024
6-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]hexanoic acid
CID 504026
(2r)-2-Benzyl-3-[4-Propoxy-3-({[4-(Pyrimidin-2-Yl)benzoyl]amino}methyl)phenyl]propanoic Acid
CID 56929500
4-[3-(2-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-5-pyrimidinyl)-2-ethylphenyl]butanoic acid
CID 53373573
Azoxystrobin metabolite 36 (R403314)
CID 139596667
2,4-Diamino-5-(2-methoxy-5-(4-carboxybutyloxy)benzyl)pyrimidine
CID 490573
6-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenoxy]hexanoic acid
CID 490574
7-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenoxy]heptanoic acid
CID 490575
3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenoxymethyl]-benzoic acid
CID 504028
4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenoxymethyl]-benzoic acid
CID 504029
2-[3-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]prop-2-ynoxy]benzoic acid
CID 504030
3-[3-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]prop-2-ynoxy]benzoic acid
CID 504031

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoxy]benzoic acid?
The IUPAC name of 2-[(E)-3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoxy]benzoic acid (CID 11475250) is 2-[(E)-3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoxy]benzoic acid.
What is the SMILES notation for 2-[(E)-3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoxy]benzoic acid?
The canonical SMILES for 2-[(E)-3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoxy]benzoic acid is COc1ccc(/C=C/COc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N.
What is the InChIKey of 2-[(E)-3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoxy]benzoic acid?
The InChIKey is DINWCFBBTDJSMT-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H22N4O4/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/h2-9,11,13H,10,12H2,1H3,(H,27,28)(H4,23,24,25,26)/b5-4+.
What are the key properties of 2-[(E)-3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoxy]benzoic acid?
2-[(E)-3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoxy]benzoic acid has a molecular weight of 406.44 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoxy]benzoic acid is sourced from PubChem (CID 11475250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).