2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid

C12H19N3O4 — CID 115354788

IUPAC2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(Nc1nc(OC)cc(OC)n1)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-5-12(6-2,10(16)17)15-11-13-8(18-3)7-9(14-11)19-4/h7H,5-6H2,1-4H3,(H,16,17)(H,13,14,15)
InChIKeyULCPALMBWKEGKZ-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.55
Rot. Bonds7

About 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid

2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid (PubChem CID 115354788) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid
PubChem CID115354788
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(Nc1nc(OC)cc(OC)n1)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-5-12(6-2,10(16)17)15-11-13-8(18-3)7-9(14-11)19-4/h7H,5-6H2,1-4H3,(H,16,17)(H,13,14,15)
InChIKeyULCPALMBWKEGKZ-UHFFFAOYSA-N
XLogP1.55
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid (CID 115354788) is 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid is CCC(CC)(Nc1nc(OC)cc(OC)n1)C(=O)O.
What is the InChIKey of 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid?
The InChIKey is ULCPALMBWKEGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-5-12(6-2,10(16)17)15-11-13-8(18-3)7-9(14-11)19-4/h7H,5-6H2,1-4H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid?
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid is sourced from PubChem (CID 115354788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).