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

C22H24N4O4 — CID 5271420

IUPAC3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid
SMILESCOc1ccc(CCCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C22H24N4O4/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,3-4,9,11H2,1H3,(H,27,28)(H4,23,24,25,26)
InChIKeyRSQUIUVSFKAGNM-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.95
Rot. Bonds9

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

3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid (PubChem CID 5271420) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid
PubChem CID5271420
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid
SMILESCOc1ccc(CCCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C22H24N4O4/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,3-4,9,11H2,1H3,(H,27,28)(H4,23,24,25,26)
InChIKeyRSQUIUVSFKAGNM-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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Related Compounds

2,4-Diamino-5-[3',4'-Dimethoxy-5'-(5-Carboxyl-1-Pentynyl)]benzyl Pyrimidine
CID 5271440
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
2,4-Diamino-5-(2-methoxy-5-(4-carboxybutyloxy)benzyl)pyrimidine
CID 490573
6-{3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4,5-dimethoxyphenyl}hex-5-ynoic acid
CID 23647975
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid?
The IUPAC name of 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid (CID 5271420) is 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid.
What is the SMILES notation for 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid?
The canonical SMILES for 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid is COc1ccc(CCCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N.
What is the InChIKey of 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid?
The InChIKey is RSQUIUVSFKAGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/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,3-4,9,11H2,1H3,(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]propoxy]benzoic acid?
3-[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 3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid is sourced from PubChem (CID 5271420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).