3-[5-[2-(2-aminopyrimidin-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid

C14H14N4O3 — CID 90815663

IUPAC3-[5-[2-(2-aminopyrimidin-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid
SMILESNc1ncc(CCc2ccc(CC(=O)C(=O)O)nc2)cn1
InChIInChI=1S/C14H14N4O3/c15-14-17-7-10(8-18-14)2-1-9-3-4-11(16-6-9)5-12(19)13(20)21/h3-4,6-8H,1-2,5H2,(H,20,21)(H2,15,17,18)
InChIKeyIDCWDTZRDPQABE-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.44
Rot. Bonds6

About 3-[5-[2-(2-aminopyrimidin-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid

3-[5-[2-(2-aminopyrimidin-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid (PubChem CID 90815663) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[5-[2-(2-aminopyrimidin-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[5-[2-(2-aminopyrimidin-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid
PubChem CID90815663
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name3-[5-[2-(2-aminopyrimidin-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid
SMILESNc1ncc(CCc2ccc(CC(=O)C(=O)O)nc2)cn1
InChIInChI=1S/C14H14N4O3/c15-14-17-7-10(8-18-14)2-1-9-3-4-11(16-6-9)5-12(19)13(20)21/h3-4,6-8H,1-2,5H2,(H,20,21)(H2,15,17,18)
InChIKeyIDCWDTZRDPQABE-UHFFFAOYSA-N
XLogP0.44
TPSA119.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2-aminopyrimidin-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid?
The IUPAC name of 3-[5-[2-(2-aminopyrimidin-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid (CID 90815663) is 3-[5-[2-(2-aminopyrimidin-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid.
What is the SMILES notation for 3-[5-[2-(2-aminopyrimidin-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid?
The canonical SMILES for 3-[5-[2-(2-aminopyrimidin-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid is Nc1ncc(CCc2ccc(CC(=O)C(=O)O)nc2)cn1.
What is the InChIKey of 3-[5-[2-(2-aminopyrimidin-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid?
The InChIKey is IDCWDTZRDPQABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c15-14-17-7-10(8-18-14)2-1-9-3-4-11(16-6-9)5-12(19)13(20)21/h3-4,6-8H,1-2,5H2,(H,20,21)(H2,15,17,18).
What are the key properties of 3-[5-[2-(2-aminopyrimidin-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid?
3-[5-[2-(2-aminopyrimidin-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid has a molecular weight of 286.29 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2-aminopyrimidin-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid is sourced from PubChem (CID 90815663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).