2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid

C14H21N3O5 — CID 120533256

IUPAC2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1c(OC)ncnc1OC)C(=O)O
InChIInChI=1S/C14H21N3O5/c1-5-14(6-2,13(19)20)7-15-10(18)9-11(21-3)16-8-17-12(9)22-4/h8H,5-7H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyYOCVOBYHBWVTMY-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.11
Rot. Bonds8

About 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid

2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 120533256) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID120533256
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1c(OC)ncnc1OC)C(=O)O
InChIInChI=1S/C14H21N3O5/c1-5-14(6-2,13(19)20)7-15-10(18)9-11(21-3)16-8-17-12(9)22-4/h8H,5-7H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyYOCVOBYHBWVTMY-UHFFFAOYSA-N
XLogP1.11
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid (CID 120533256) is 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)c1c(OC)ncnc1OC)C(=O)O.
What is the InChIKey of 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is YOCVOBYHBWVTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-5-14(6-2,13(19)20)7-15-10(18)9-11(21-3)16-8-17-12(9)22-4/h8H,5-7H2,1-4H3,(H,15,18)(H,19,20).
What are the key properties of 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 311.34 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 120533256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).