1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid

C12H17N3O2 — CID 166243260

IUPAC1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1ncc(C)c(NCC2(C(=O)O)CCC2)n1
InChIInChI=1S/C12H17N3O2/c1-8-6-13-9(2)15-10(8)14-7-12(11(16)17)4-3-5-12/h6H,3-5,7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyQBVZARUVXGYNAF-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.76
Rot. Bonds4

About 1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 166243260) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID166243260
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1ncc(C)c(NCC2(C(=O)O)CCC2)n1
InChIInChI=1S/C12H17N3O2/c1-8-6-13-9(2)15-10(8)14-7-12(11(16)17)4-3-5-12/h6H,3-5,7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyQBVZARUVXGYNAF-UHFFFAOYSA-N
XLogP1.76
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid (CID 166243260) is 1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid is Cc1ncc(C)c(NCC2(C(=O)O)CCC2)n1.
What is the InChIKey of 1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is QBVZARUVXGYNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-6-13-9(2)15-10(8)14-7-12(11(16)17)4-3-5-12/h6H,3-5,7H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166243260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).