2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid

C12H17N3O3 — CID 103497934

IUPAC2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid
SMILESCc1nccc(CNC(=O)C(C)C(C)C(=O)O)n1
InChIInChI=1S/C12H17N3O3/c1-7(8(2)12(17)18)11(16)14-6-10-4-5-13-9(3)15-10/h4-5,7-8H,6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyGNXBDUGEJSPUIQ-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.76
Rot. Bonds5

About 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid

2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid (PubChem CID 103497934) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid
PubChem CID103497934
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid
SMILESCc1nccc(CNC(=O)C(C)C(C)C(=O)O)n1
InChIInChI=1S/C12H17N3O3/c1-7(8(2)12(17)18)11(16)14-6-10-4-5-13-9(3)15-10/h4-5,7-8H,6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyGNXBDUGEJSPUIQ-UHFFFAOYSA-N
XLogP0.76
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 114897739
2-methyl-3-(methylamino)-N-[(2-methylpyrimidin-4-yl)methyl]propanamide
CID 79202738
(2S)-2-amino-N-[(2-methylpyrimidin-4-yl)methyl]-2-phenylacetamide
CID 93444407
2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid
CID 54947709
2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 82821483
N-[(2-methylpyrimidin-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 61016997
1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47328249
3-amino-N-[(2-methylpyrimidin-4-yl)methyl]-2-phenylpropanamide;hydrochloride
CID 119742337
2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide
CID 54901602
3-[(2-methylpyrimidin-4-yl)methylamino]butanoic acid
CID 61015669
2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid
CID 76993148
2-(2-aminophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]acetamide
CID 61138716

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid (CID 103497934) is 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid is Cc1nccc(CNC(=O)C(C)C(C)C(=O)O)n1.
What is the InChIKey of 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is GNXBDUGEJSPUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(8(2)12(17)18)11(16)14-6-10-4-5-13-9(3)15-10/h4-5,7-8H,6H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid?
2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 103497934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).