7-(pyrimidin-2-ylamino)heptanoic acid

C11H17N3O2 — CID 24699836

IUPAC7-(pyrimidin-2-ylamino)heptanoic acid
SMILESO=C(O)CCCCCCNc1ncccn1
InChIInChI=1S/C11H17N3O2/c15-10(16)6-3-1-2-4-7-12-11-13-8-5-9-14-11/h5,8-9H,1-4,6-7H2,(H,15,16)(H,12,13,14)
InChIKeyGFBOATXUQZJJFD-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.92
Rot. Bonds8

About 7-(pyrimidin-2-ylamino)heptanoic acid

7-(pyrimidin-2-ylamino)heptanoic acid (PubChem CID 24699836) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 7-(pyrimidin-2-ylamino)heptanoic acid.

Molecular Properties

Compound Name7-(pyrimidin-2-ylamino)heptanoic acid
PubChem CID24699836
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name7-(pyrimidin-2-ylamino)heptanoic acid
SMILESO=C(O)CCCCCCNc1ncccn1
InChIInChI=1S/C11H17N3O2/c15-10(16)6-3-1-2-4-7-12-11-13-8-5-9-14-11/h5,8-9H,1-4,6-7H2,(H,15,16)(H,12,13,14)
InChIKeyGFBOATXUQZJJFD-UHFFFAOYSA-N
XLogP1.92
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-(pyrimidin-2-ylamino)heptanoic acid?
The IUPAC name of 7-(pyrimidin-2-ylamino)heptanoic acid (CID 24699836) is 7-(pyrimidin-2-ylamino)heptanoic acid.
What is the SMILES notation for 7-(pyrimidin-2-ylamino)heptanoic acid?
The canonical SMILES for 7-(pyrimidin-2-ylamino)heptanoic acid is O=C(O)CCCCCCNc1ncccn1.
What is the InChIKey of 7-(pyrimidin-2-ylamino)heptanoic acid?
The InChIKey is GFBOATXUQZJJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c15-10(16)6-3-1-2-4-7-12-11-13-8-5-9-14-11/h5,8-9H,1-4,6-7H2,(H,15,16)(H,12,13,14).
What are the key properties of 7-(pyrimidin-2-ylamino)heptanoic acid?
7-(pyrimidin-2-ylamino)heptanoic acid has a molecular weight of 223.28 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyrimidin-2-ylamino)heptanoic acid is sourced from PubChem (CID 24699836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).