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

C15H25N3O3 — CID 66319003

IUPAC4-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]heptanoic acid
SMILESCCCC(CCNc1cc(OCC)ncn1)CCC(=O)O
InChIInChI=1S/C15H25N3O3/c1-3-5-12(6-7-15(19)20)8-9-16-13-10-14(21-4-2)18-11-17-13/h10-12H,3-9H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyNTWNAVOVCMKNOW-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.96
Rot. Bonds11

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

4-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]heptanoic acid (PubChem CID 66319003) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]heptanoic acid
PubChem CID66319003
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name4-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]heptanoic acid
SMILESCCCC(CCNc1cc(OCC)ncn1)CCC(=O)O
InChIInChI=1S/C15H25N3O3/c1-3-5-12(6-7-15(19)20)8-9-16-13-10-14(21-4-2)18-11-17-13/h10-12H,3-9H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyNTWNAVOVCMKNOW-UHFFFAOYSA-N
XLogP2.96
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]heptanoic acid?
The IUPAC name of 4-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]heptanoic acid (CID 66319003) is 4-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]heptanoic acid?
The canonical SMILES for 4-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]heptanoic acid is CCCC(CCNc1cc(OCC)ncn1)CCC(=O)O.
What is the InChIKey of 4-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]heptanoic acid?
The InChIKey is NTWNAVOVCMKNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-3-5-12(6-7-15(19)20)8-9-16-13-10-14(21-4-2)18-11-17-13/h10-12H,3-9H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]heptanoic acid?
4-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]heptanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]heptanoic acid is sourced from PubChem (CID 66319003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).