2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid

C12H19N3O2 — CID 65265850

IUPAC2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid
SMILESCc1cnc(NC(C)(C)C(C)(C)C(=O)O)nc1
InChIInChI=1S/C12H19N3O2/c1-8-6-13-10(14-7-8)15-12(4,5)11(2,3)9(16)17/h6-7H,1-5H3,(H,16,17)(H,13,14,15)
InChIKeyWQNXAPURHGMMPG-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.09
Rot. Bonds4

About 2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid

2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid (PubChem CID 65265850) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid
PubChem CID65265850
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid
SMILESCc1cnc(NC(C)(C)C(C)(C)C(=O)O)nc1
InChIInChI=1S/C12H19N3O2/c1-8-6-13-10(14-7-8)15-12(4,5)11(2,3)9(16)17/h6-7H,1-5H3,(H,16,17)(H,13,14,15)
InChIKeyWQNXAPURHGMMPG-UHFFFAOYSA-N
XLogP2.09
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid (CID 65265850) is 2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid is Cc1cnc(NC(C)(C)C(C)(C)C(=O)O)nc1.
What is the InChIKey of 2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid?
The InChIKey is WQNXAPURHGMMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8-6-13-10(14-7-8)15-12(4,5)11(2,3)9(16)17/h6-7H,1-5H3,(H,16,17)(H,13,14,15).
What are the key properties of 2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid?
2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid is sourced from PubChem (CID 65265850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).