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

C12H19N3O3 — CID 137015758

IUPAC3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCCN(CCC(=O)O)c1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H19N3O3/c1-4-15(6-5-11(17)18)9-7-10(16)14-12(13-9)8(2)3/h7-8H,4-6H2,1-3H3,(H,17,18)(H,13,14,16)
InChIKeyWAAZNGRFIFCPTK-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.19
Rot. Bonds6

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

3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 137015758) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID137015758
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCCN(CCC(=O)O)c1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H19N3O3/c1-4-15(6-5-11(17)18)9-7-10(16)14-12(13-9)8(2)3/h7-8H,4-6H2,1-3H3,(H,17,18)(H,13,14,16)
InChIKeyWAAZNGRFIFCPTK-UHFFFAOYSA-N
XLogP1.19
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid
CID 136959248
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136737796
3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016014
4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136972760
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
2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016019
4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid
CID 136972403
4-[3-aminopropyl(propan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136972556
4-[azetidin-3-yl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136978540
2-ethyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136959297
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid
CID 136958564

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid (CID 137015758) is 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid is CCN(CCC(=O)O)c1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is WAAZNGRFIFCPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-15(6-5-11(17)18)9-7-10(16)14-12(13-9)8(2)3/h7-8H,4-6H2,1-3H3,(H,17,18)(H,13,14,16).
What are the key properties of 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 137015758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).