3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid

C14H21N3O2 — CID 116975261

IUPAC3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1ncc(C2CCCCC2)cn1
InChIInChI=1S/C14H21N3O2/c1-10(7-13(18)19)17-14-15-8-12(9-16-14)11-5-3-2-4-6-11/h8-11H,2-7H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyPRZUNQLOIXEZEQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.80
Rot. Bonds5

About 3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid

3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid (PubChem CID 116975261) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid
PubChem CID116975261
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1ncc(C2CCCCC2)cn1
InChIInChI=1S/C14H21N3O2/c1-10(7-13(18)19)17-14-15-8-12(9-16-14)11-5-3-2-4-6-11/h8-11H,2-7H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyPRZUNQLOIXEZEQ-UHFFFAOYSA-N
XLogP2.80
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid?
The IUPAC name of 3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid (CID 116975261) is 3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid?
The canonical SMILES for 3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid is CC(CC(=O)O)Nc1ncc(C2CCCCC2)cn1.
What is the InChIKey of 3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid?
The InChIKey is PRZUNQLOIXEZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10(7-13(18)19)17-14-15-8-12(9-16-14)11-5-3-2-4-6-11/h8-11H,2-7H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid?
3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid is sourced from PubChem (CID 116975261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).