2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid

C11H17N3O3 — CID 136958675

IUPAC2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCCc1nc(NC(C(=O)O)C(C)C)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c1-4-7-12-8(5-9(15)13-7)14-10(6(2)3)11(16)17/h5-6,10H,4H2,1-3H3,(H,16,17)(H2,12,13,14,15)
InChIKeyIATLMWWCFHEXET-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.85
Rot. Bonds5

About 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid

2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid (PubChem CID 136958675) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
PubChem CID136958675
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCCc1nc(NC(C(=O)O)C(C)C)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c1-4-7-12-8(5-9(15)13-7)14-10(6(2)3)11(16)17/h5-6,10H,4H2,1-3H3,(H,16,17)(H2,12,13,14,15)
InChIKeyIATLMWWCFHEXET-UHFFFAOYSA-N
XLogP0.85
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-methylbutanoic acid;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136448645
(2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid
CID 122049585
(2R)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid
CID 122050914
2-[2-(dimethylamino)ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetic acid
CID 136734033
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one
CID 136949429
2-ethyl-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136949432
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136949436
methyl 4-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]pentanoate
CID 136956433
methyl 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956436
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136956929
2-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958335
4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958378

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid (CID 136958675) is 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid is CCc1nc(NC(C(=O)O)C(C)C)cc(=O)[nH]1.
What is the InChIKey of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The InChIKey is IATLMWWCFHEXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-4-7-12-8(5-9(15)13-7)14-10(6(2)3)11(16)17/h5-6,10H,4H2,1-3H3,(H,16,17)(H2,12,13,14,15).
What are the key properties of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 136958675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).