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

C21H22N4O3 — CID 5271424

IUPAC4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid
SMILESCOc1ccc(CCc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C21H22N4O3/c1-28-18-9-6-14(3-2-13-4-7-15(8-5-13)20(26)27)10-16(18)11-17-12-24-21(23)25-19(17)22/h4-10,12H,2-3,11H2,1H3,(H,26,27)(H4,22,23,24,25)
InChIKeyLUBRVLUNYNBWGR-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.72
Rot. Bonds7

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

4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid (PubChem CID 5271424) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid
PubChem CID5271424
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid
SMILESCOc1ccc(CCc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C21H22N4O3/c1-28-18-9-6-14(3-2-13-4-7-15(8-5-13)20(26)27)10-16(18)11-17-12-24-21(23)25-19(17)22/h4-10,12H,2-3,11H2,1H3,(H,26,27)(H4,22,23,24,25)
InChIKeyLUBRVLUNYNBWGR-UHFFFAOYSA-N
XLogP2.72
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
2-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid
CID 504030
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol;ethane
CID 142411421
2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone
CID 54374559
5-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 14999854
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 3078601
5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 11617559
5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 11403887
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 44531822
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 23299745

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid (CID 5271424) is 4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid is COc1ccc(CCc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N.
What is the InChIKey of 4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid?
The InChIKey is LUBRVLUNYNBWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-28-18-9-6-14(3-2-13-4-7-15(8-5-13)20(26)27)10-16(18)11-17-12-24-21(23)25-19(17)22/h4-10,12H,2-3,11H2,1H3,(H,26,27)(H4,22,23,24,25).
What are the key properties of 4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid?
4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid is sourced from PubChem (CID 5271424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).