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

C12H15N3O3 — CID 76993148

IUPAC2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCc1ccnc(C)n1
InChIInChI=1S/C12H15N3O3/c1-7(8(2)12(17)18)11(16)14-6-10-4-5-13-9(3)15-10/h4-5H,6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyYOAUEQQOWKEJGG-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.82
Rot. Bonds4

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

2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 76993148) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid
PubChem CID76993148
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCc1ccnc(C)n1
InChIInChI=1S/C12H15N3O3/c1-7(8(2)12(17)18)11(16)14-6-10-4-5-13-9(3)15-10/h4-5H,6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyYOAUEQQOWKEJGG-UHFFFAOYSA-N
XLogP0.82
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 82821483
2-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 114897739
(Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid
CID 55169840
2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid
CID 103497934
2-methyl-3-(methylamino)-N-[(2-methylpyrimidin-4-yl)methyl]propanamide
CID 79202738
3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide
CID 61016398
3-amino-2,2,3-trimethyl-N-[(2-methylpyrimidin-4-yl)methyl]butanamide
CID 65269676
(Z)-2,3-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 55168124
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
(2S)-2-amino-N-[(2-methylpyrimidin-4-yl)methyl]-2-phenylacetamide
CID 93444407
2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid
CID 115923726

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid (CID 76993148) is 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCc1ccnc(C)n1.
What is the InChIKey of 2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is YOAUEQQOWKEJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-7(8(2)12(17)18)11(16)14-6-10-4-5-13-9(3)15-10/h4-5H,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-oxobut-2-enoic acid?
2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.82, 4 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-oxobut-2-enoic acid is sourced from PubChem (CID 76993148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).