1-[(6-propan-2-ylpyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid

C12H17N3O2 — CID 81164237

IUPAC1-[(6-propan-2-ylpyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
SMILESCC(C)c1cc(NC2(C(=O)O)CCC2)ncn1
InChIInChI=1S/C12H17N3O2/c1-8(2)9-6-10(14-7-13-9)15-12(11(16)17)4-3-5-12/h6-8H,3-5H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyCCUJRLWHRBSKHP-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.02
Rot. Bonds4

About 1-[(6-propan-2-ylpyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid

1-[(6-propan-2-ylpyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid (PubChem CID 81164237) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[(6-propan-2-ylpyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(6-propan-2-ylpyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
PubChem CID81164237
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-[(6-propan-2-ylpyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
SMILESCC(C)c1cc(NC2(C(=O)O)CCC2)ncn1
InChIInChI=1S/C12H17N3O2/c1-8(2)9-6-10(14-7-13-9)15-12(11(16)17)4-3-5-12/h6-8H,3-5H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyCCUJRLWHRBSKHP-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-propan-2-ylpyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(6-propan-2-ylpyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid (CID 81164237) is 1-[(6-propan-2-ylpyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(6-propan-2-ylpyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(6-propan-2-ylpyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid is CC(C)c1cc(NC2(C(=O)O)CCC2)ncn1.
What is the InChIKey of 1-[(6-propan-2-ylpyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is CCUJRLWHRBSKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8(2)9-6-10(14-7-13-9)15-12(11(16)17)4-3-5-12/h6-8H,3-5H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 1-[(6-propan-2-ylpyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid?
1-[(6-propan-2-ylpyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-propan-2-ylpyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81164237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).