2-[ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid

C12H19N3O2 — CID 55123356

IUPAC2-[ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid
SMILESCCc1cc(N(CC)C(C)(C)C(=O)O)ncn1
InChIInChI=1S/C12H19N3O2/c1-5-9-7-10(14-8-13-9)15(6-2)12(3,4)11(16)17/h7-8H,5-6H2,1-4H3,(H,16,17)
InChIKeySTBFJWQDRYPNJQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.73
Rot. Bonds5

About 2-[ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid

2-[ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid (PubChem CID 55123356) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid
PubChem CID55123356
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-[ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid
SMILESCCc1cc(N(CC)C(C)(C)C(=O)O)ncn1
InChIInChI=1S/C12H19N3O2/c1-5-9-7-10(14-8-13-9)15(6-2)12(3,4)11(16)17/h7-8H,5-6H2,1-4H3,(H,16,17)
InChIKeySTBFJWQDRYPNJQ-UHFFFAOYSA-N
XLogP1.73
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid (CID 55123356) is 2-[ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid is CCc1cc(N(CC)C(C)(C)C(=O)O)ncn1.
What is the InChIKey of 2-[ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid?
The InChIKey is STBFJWQDRYPNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-5-9-7-10(14-8-13-9)15(6-2)12(3,4)11(16)17/h7-8H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 2-[ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid?
2-[ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(6-ethylpyrimidin-4-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 55123356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).