4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]heptanoic acid

C14H23N3O3 — CID 66318964

IUPAC4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]heptanoic acid
SMILESCCCC(CCNc1cc(OC)ncn1)CCC(=O)O
InChIInChI=1S/C14H23N3O3/c1-3-4-11(5-6-14(18)19)7-8-15-12-9-13(20-2)17-10-16-12/h9-11H,3-8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyPYBFGSVGHZWEDN-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.57
Rot. Bonds10

About 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]heptanoic acid

4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]heptanoic acid (PubChem CID 66318964) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]heptanoic acid
PubChem CID66318964
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]heptanoic acid
SMILESCCCC(CCNc1cc(OC)ncn1)CCC(=O)O
InChIInChI=1S/C14H23N3O3/c1-3-4-11(5-6-14(18)19)7-8-15-12-9-13(20-2)17-10-16-12/h9-11H,3-8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyPYBFGSVGHZWEDN-UHFFFAOYSA-N
XLogP2.57
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]heptanoic acid?
The IUPAC name of 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]heptanoic acid (CID 66318964) is 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]heptanoic acid?
The canonical SMILES for 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]heptanoic acid is CCCC(CCNc1cc(OC)ncn1)CCC(=O)O.
What is the InChIKey of 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]heptanoic acid?
The InChIKey is PYBFGSVGHZWEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-3-4-11(5-6-14(18)19)7-8-15-12-9-13(20-2)17-10-16-12/h9-11H,3-8H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]heptanoic acid?
4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]heptanoic acid has a molecular weight of 281.36 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]heptanoic acid is sourced from PubChem (CID 66318964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).