7-[(6-methoxypyrimidin-4-yl)amino]heptanoic acid

C12H19N3O3 — CID 66318278

IUPAC7-[(6-methoxypyrimidin-4-yl)amino]heptanoic acid
SMILESCOc1cc(NCCCCCCC(=O)O)ncn1
InChIInChI=1S/C12H19N3O3/c1-18-11-8-10(14-9-15-11)13-7-5-3-2-4-6-12(16)17/h8-9H,2-7H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyYEPXDBDRDPVNSD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.93
Rot. Bonds9

About 7-[(6-methoxypyrimidin-4-yl)amino]heptanoic acid

7-[(6-methoxypyrimidin-4-yl)amino]heptanoic acid (PubChem CID 66318278) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 7-[(6-methoxypyrimidin-4-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(6-methoxypyrimidin-4-yl)amino]heptanoic acid
PubChem CID66318278
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name7-[(6-methoxypyrimidin-4-yl)amino]heptanoic acid
SMILESCOc1cc(NCCCCCCC(=O)O)ncn1
InChIInChI=1S/C12H19N3O3/c1-18-11-8-10(14-9-15-11)13-7-5-3-2-4-6-12(16)17/h8-9H,2-7H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyYEPXDBDRDPVNSD-UHFFFAOYSA-N
XLogP1.93
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(6-methoxypyrimidin-4-yl)amino]heptanoic acid?
The IUPAC name of 7-[(6-methoxypyrimidin-4-yl)amino]heptanoic acid (CID 66318278) is 7-[(6-methoxypyrimidin-4-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(6-methoxypyrimidin-4-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(6-methoxypyrimidin-4-yl)amino]heptanoic acid is COc1cc(NCCCCCCC(=O)O)ncn1.
What is the InChIKey of 7-[(6-methoxypyrimidin-4-yl)amino]heptanoic acid?
The InChIKey is YEPXDBDRDPVNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-18-11-8-10(14-9-15-11)13-7-5-3-2-4-6-12(16)17/h8-9H,2-7H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 7-[(6-methoxypyrimidin-4-yl)amino]heptanoic acid?
7-[(6-methoxypyrimidin-4-yl)amino]heptanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-methoxypyrimidin-4-yl)amino]heptanoic acid is sourced from PubChem (CID 66318278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).