2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetic acid

C9H13N3O4 — CID 43135043

IUPAC2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetic acid
SMILESCn1cc(CNCC(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C9H13N3O4/c1-11-5-6(3-10-4-7(13)14)8(15)12(2)9(11)16/h5,10H,3-4H2,1-2H3,(H,13,14)
InChIKeyRZLJUCFIJIETQQ-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.74
Rot. Bonds4

About 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetic acid

2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetic acid (PubChem CID 43135043) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetic acid
PubChem CID43135043
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetic acid
SMILESCn1cc(CNCC(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C9H13N3O4/c1-11-5-6(3-10-4-7(13)14)8(15)12(2)9(11)16/h5,10H,3-4H2,1-2H3,(H,13,14)
InChIKeyRZLJUCFIJIETQQ-UHFFFAOYSA-N
XLogP-1.74
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetate
CID 81463235
N-[2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]ethyl]acetamide
CID 28710634
1,3-dimethyl-5-[[(4-methylphenyl)methylamino]methyl]pyrimidine-2,4-dione
CID 28618755
5-[(cyclohexylmethylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 43371413
5-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 115358536
5-(anilinomethyl)-1,3-dimethylpyrimidine-2,4-dione
CID 28610058
5-[[(2-chlorophenyl)methylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 28614149
1,3-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione
CID 28670574
5-[(2,2-dimethylhydrazinyl)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 83004176
5-[[3-(2-methoxyethoxy)propylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 28722028
1,3-dimethyl-5-[(5-methylsulfanylpentylamino)methyl]pyrimidine-2,4-dione
CID 104923026
5-[[(5-bromothiophen-2-yl)methylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 54900402

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetic acid?
The IUPAC name of 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetic acid (CID 43135043) is 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetic acid.
What is the SMILES notation for 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetic acid?
The canonical SMILES for 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetic acid is Cn1cc(CNCC(=O)O)c(=O)n(C)c1=O.
What is the InChIKey of 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetic acid?
The InChIKey is RZLJUCFIJIETQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-11-5-6(3-10-4-7(13)14)8(15)12(2)9(11)16/h5,10H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetic acid?
2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetic acid has a molecular weight of 227.22 g/mol, XLogP of -1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetic acid is sourced from PubChem (CID 43135043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).