6-[(6-ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic acid

C14H23N3O3 — CID 66319002

IUPAC6-[(6-ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic acid
SMILESCCOc1cc(NCCC(CC)CCC(=O)O)ncn1
InChIInChI=1S/C14H23N3O3/c1-3-11(5-6-14(18)19)7-8-15-12-9-13(20-4-2)17-10-16-12/h9-11H,3-8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyMHGZVWFOLOHOHV-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.57
Rot. Bonds10

About 6-[(6-ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic acid

6-[(6-ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic acid (PubChem CID 66319002) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 6-[(6-ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic acid.

Molecular Properties

Compound Name6-[(6-ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic acid
PubChem CID66319002
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name6-[(6-ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic acid
SMILESCCOc1cc(NCCC(CC)CCC(=O)O)ncn1
InChIInChI=1S/C14H23N3O3/c1-3-11(5-6-14(18)19)7-8-15-12-9-13(20-4-2)17-10-16-12/h9-11H,3-8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyMHGZVWFOLOHOHV-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 6-[(6-ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic acid?
The IUPAC name of 6-[(6-ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic acid (CID 66319002) is 6-[(6-ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic acid.
What is the SMILES notation for 6-[(6-ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic acid?
The canonical SMILES for 6-[(6-ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic acid is CCOc1cc(NCCC(CC)CCC(=O)O)ncn1.
What is the InChIKey of 6-[(6-ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic acid?
The InChIKey is MHGZVWFOLOHOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-3-11(5-6-14(18)19)7-8-15-12-9-13(20-4-2)17-10-16-12/h9-11H,3-8H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 6-[(6-ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic acid?
6-[(6-ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic 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 6-[(6-ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic acid is sourced from PubChem (CID 66319002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).