4-[(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid

C14H16N4O3 — CID 70690931

IUPAC4-[(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid
SMILESCOc1cnc(-c2ccccn2)nc1NCCCC(=O)O
InChIInChI=1S/C14H16N4O3/c1-21-11-9-17-13(10-5-2-3-7-15-10)18-14(11)16-8-4-6-12(19)20/h2-3,5,7,9H,4,6,8H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyNWWYYPQKAGILSF-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.82
Rot. Bonds7

About 4-[(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid

4-[(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 70690931) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-[(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid
PubChem CID70690931
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-[(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid
SMILESCOc1cnc(-c2ccccn2)nc1NCCCC(=O)O
InChIInChI=1S/C14H16N4O3/c1-21-11-9-17-13(10-5-2-3-7-15-10)18-14(11)16-8-4-6-12(19)20/h2-3,5,7,9H,4,6,8H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyNWWYYPQKAGILSF-UHFFFAOYSA-N
XLogP1.82
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid (CID 70690931) is 4-[(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid is COc1cnc(-c2ccccn2)nc1NCCCC(=O)O.
What is the InChIKey of 4-[(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid?
The InChIKey is NWWYYPQKAGILSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-21-11-9-17-13(10-5-2-3-7-15-10)18-14(11)16-8-4-6-12(19)20/h2-3,5,7,9H,4,6,8H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-[(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid?
4-[(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 70690931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).