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

C11H17N3O3 — CID 136958404

IUPAC3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C11H17N3O3/c1-6(2)11-13-8(5-9(15)14-11)12-7(3)4-10(16)17/h5-7H,4H2,1-3H3,(H,16,17)(H2,12,13,14,15)
InChIKeyTZDHVIHCVJTKNB-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.17
Rot. Bonds5

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

3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958404) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958404
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C11H17N3O3/c1-6(2)11-13-8(5-9(15)14-11)12-7(3)4-10(16)17/h5-7H,4H2,1-3H3,(H,16,17)(H2,12,13,14,15)
InChIKeyTZDHVIHCVJTKNB-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-methylbutanoic acid;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136448645
2-[4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]acetic acid
CID 136316817
4,4-dimethyl-2-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
CID 136857999
2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 136858005
4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
CID 136932111
(3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136954404
(3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136954405
4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136957221
6-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136958358
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958371
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958372
3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958373

Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958404) is 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid is CC(CC(=O)O)Nc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is TZDHVIHCVJTKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-6(2)11-13-8(5-9(15)14-11)12-7(3)4-10(16)17/h5-7H,4H2,1-3H3,(H,16,17)(H2,12,13,14,15).
What are the key properties of 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).