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

C20H20N4O4 — CID 504028

IUPAC3-[[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1ccc(OCc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C20H20N4O4/c1-27-17-6-5-16(28-11-12-3-2-4-13(7-12)19(25)26)9-14(17)8-15-10-23-20(22)24-18(15)21/h2-7,9-10H,8,11H2,1H3,(H,25,26)(H4,21,22,23,24)
InChIKeyJQUDVRQNCIBTMP-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.52
Rot. Bonds7

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

3-[[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]methyl]benzoic acid (PubChem CID 504028) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]methyl]benzoic acid
PubChem CID504028
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-[[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1ccc(OCc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C20H20N4O4/c1-27-17-6-5-16(28-11-12-3-2-4-13(7-12)19(25)26)9-14(17)8-15-10-23-20(22)24-18(15)21/h2-7,9-10H,8,11H2,1H3,(H,25,26)(H4,21,22,23,24)
InChIKeyJQUDVRQNCIBTMP-UHFFFAOYSA-N
XLogP2.52
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]methyl]benzoic acid (CID 504028) is 3-[[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]methyl]benzoic acid is COc1ccc(OCc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N.
What is the InChIKey of 3-[[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is JQUDVRQNCIBTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-27-17-6-5-16(28-11-12-3-2-4-13(7-12)19(25)26)9-14(17)8-15-10-23-20(22)24-18(15)21/h2-7,9-10H,8,11H2,1H3,(H,25,26)(H4,21,22,23,24).
What are the key properties of 3-[[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]methyl]benzoic acid?
3-[[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 380.40 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 504028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).