2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid

C12H15N3O3 — CID 136959248

IUPAC2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H15N3O3/c1-4-5-15(7-11(17)18)9-6-10(16)14-12(13-9)8(2)3/h1,6,8H,5,7H2,2-3H3,(H,17,18)(H,13,14,16)
InChIKeyIFXSROWDUXBDQY-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.42
Rot. Bonds5

About 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid

2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid (PubChem CID 136959248) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid
PubChem CID136959248
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H15N3O3/c1-4-5-15(7-11(17)18)9-6-10(16)14-12(13-9)8(2)3/h1,6,8H,5,7H2,2-3H3,(H,17,18)(H,13,14,16)
InChIKeyIFXSROWDUXBDQY-UHFFFAOYSA-N
XLogP0.42
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 137015758
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136737796
2-[(5,6-dimethylpyrazin-2-yl)-prop-2-ynylamino]acetic acid
CID 114474558
2-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]-N-(2-methylpropyl)acetamide
CID 137009906
4-[methyl(3,3,3-trifluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136990017
4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136972760
4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid
CID 136972403
3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016014
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]acetic acid
CID 136958573
4-[azetidin-3-yl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136978540
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid
CID 136958564
2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016019

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid (CID 136959248) is 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)c1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid?
The InChIKey is IFXSROWDUXBDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-4-5-15(7-11(17)18)9-6-10(16)14-12(13-9)8(2)3/h1,6,8H,5,7H2,2-3H3,(H,17,18)(H,13,14,16).
What are the key properties of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid?
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid has a molecular weight of 249.27 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 136959248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).