4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid

C14H23N3O3 — CID 66319185

IUPAC4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid
SMILESCOc1cc(NCCC(CCC(=O)O)C(C)C)ncn1
InChIInChI=1S/C14H23N3O3/c1-10(2)11(4-5-14(18)19)6-7-15-12-8-13(20-3)17-9-16-12/h8-11H,4-7H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyJBJHQTBWTILINA-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.42
Rot. Bonds9

About 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid

4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid (PubChem CID 66319185) 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]-5-methylhexanoic acid.

Molecular Properties

Compound Name4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid
PubChem CID66319185
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid
SMILESCOc1cc(NCCC(CCC(=O)O)C(C)C)ncn1
InChIInChI=1S/C14H23N3O3/c1-10(2)11(4-5-14(18)19)6-7-15-12-8-13(20-3)17-9-16-12/h8-11H,4-7H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyJBJHQTBWTILINA-UHFFFAOYSA-N
XLogP2.42
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.42
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]-5-methylhexanoic acid?
The IUPAC name of 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid (CID 66319185) is 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid.
What is the SMILES notation for 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid?
The canonical SMILES for 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid is COc1cc(NCCC(CCC(=O)O)C(C)C)ncn1.
What is the InChIKey of 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid?
The InChIKey is JBJHQTBWTILINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10(2)11(4-5-14(18)19)6-7-15-12-8-13(20-3)17-9-16-12/h8-11H,4-7H2,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid?
4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid has a molecular weight of 281.36 g/mol, XLogP of 2.42, 9 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]-5-methylhexanoic acid is sourced from PubChem (CID 66319185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).