6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]hexanoic acid

C19H26N4O5 — CID 21064600

IUPAC6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]hexanoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1OC
InChIInChI=1S/C19H26N4O5/c1-26-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(17(14)27-2)28-7-5-3-4-6-16(24)25/h9-11H,3-8H2,1-2H3,(H,24,25)(H4,20,21,22,23)
InChIKeyAZYWPDSAUZNMBA-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.27
Rot. Bonds11

About 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]hexanoic acid

6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]hexanoic acid (PubChem CID 21064600) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]hexanoic acid
PubChem CID21064600
Molecular FormulaC19H26N4O5
Molecular Weight390.44 g/mol
Exact Mass390.19
IUPAC Name6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]hexanoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1OC
InChIInChI=1S/C19H26N4O5/c1-26-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(17(14)27-2)28-7-5-3-4-6-16(24)25/h9-11H,3-8H2,1-2H3,(H,24,25)(H4,20,21,22,23)
InChIKeyAZYWPDSAUZNMBA-UHFFFAOYSA-N
XLogP2.27
TPSA142.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]hexanoic acid?
The IUPAC name of 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]hexanoic acid (CID 21064600) is 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]hexanoic acid.
What is the SMILES notation for 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]hexanoic acid?
The canonical SMILES for 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]hexanoic acid is COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1OC.
What is the InChIKey of 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]hexanoic acid?
The InChIKey is AZYWPDSAUZNMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5/c1-26-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(17(14)27-2)28-7-5-3-4-6-16(24)25/h9-11H,3-8H2,1-2H3,(H,24,25)(H4,20,21,22,23).
What are the key properties of 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]hexanoic acid?
6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]hexanoic acid has a molecular weight of 390.44 g/mol, XLogP of 2.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]hexanoic acid is sourced from PubChem (CID 21064600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).