5-[3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid

C22H24N4O4 — CID 69490857

IUPAC5-[3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid
SMILESCn1c(NCc2cccc(OCCCCC(=O)O)c2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C22H24N4O4/c1-26-20(27)14-19(17-8-10-23-11-9-17)25-22(26)24-15-16-5-4-6-18(13-16)30-12-3-2-7-21(28)29/h4-6,8-11,13-14H,2-3,7,12,15H2,1H3,(H,24,25)(H,28,29)
InChIKeyQFQZXYFUQQGXJV-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.09
Rot. Bonds10

About 5-[3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid

5-[3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid (PubChem CID 69490857) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-[3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid
PubChem CID69490857
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name5-[3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid
SMILESCn1c(NCc2cccc(OCCCCC(=O)O)c2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C22H24N4O4/c1-26-20(27)14-19(17-8-10-23-11-9-17)25-22(26)24-15-16-5-4-6-18(13-16)30-12-3-2-7-21(28)29/h4-6,8-11,13-14H,2-3,7,12,15H2,1H3,(H,24,25)(H,28,29)
InChIKeyQFQZXYFUQQGXJV-UHFFFAOYSA-N
XLogP3.09
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid?
The IUPAC name of 5-[3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid (CID 69490857) is 5-[3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid.
What is the SMILES notation for 5-[3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid?
The canonical SMILES for 5-[3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid is Cn1c(NCc2cccc(OCCCCC(=O)O)c2)nc(-c2ccncc2)cc1=O.
What is the InChIKey of 5-[3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid?
The InChIKey is QFQZXYFUQQGXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-26-20(27)14-19(17-8-10-23-11-9-17)25-22(26)24-15-16-5-4-6-18(13-16)30-12-3-2-7-21(28)29/h4-6,8-11,13-14H,2-3,7,12,15H2,1H3,(H,24,25)(H,28,29).
What are the key properties of 5-[3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid?
5-[3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid has a molecular weight of 408.46 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid is sourced from PubChem (CID 69490857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).