3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]propanoic acid

C12H17N3O4 — CID 60989094

IUPAC3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]propanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H17N3O4/c1-7-9(8(2)14-12(19)13-7)6-10(16)15(3)5-4-11(17)18/h4-6H2,1-3H3,(H,17,18)(H,13,14,19)
InChIKeyWJRKNPGHWHEGJJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.14
Rot. Bonds5

About 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]propanoic acid

3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]propanoic acid (PubChem CID 60989094) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]propanoic acid
PubChem CID60989094
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]propanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H17N3O4/c1-7-9(8(2)14-12(19)13-7)6-10(16)15(3)5-4-11(17)18/h4-6H2,1-3H3,(H,17,18)(H,13,14,19)
InChIKeyWJRKNPGHWHEGJJ-UHFFFAOYSA-N
XLogP-0.14
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,6-Dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid
CID 43145184
3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]propanoic acid
CID 43170692
3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid
CID 43172726
6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid
CID 43352982
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 43354098
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylic acid
CID 43354264
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid
CID 43354544
4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid
CID 43355150
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]propanoic acid
CID 43355414
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid
CID 43355918
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]acetic acid
CID 43356374
4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]butanoic acid
CID 43360163

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]propanoic acid (CID 60989094) is 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]propanoic acid is Cc1nc(=O)[nH]c(C)c1CC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]propanoic acid?
The InChIKey is WJRKNPGHWHEGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7-9(8(2)14-12(19)13-7)6-10(16)15(3)5-4-11(17)18/h4-6H2,1-3H3,(H,17,18)(H,13,14,19).
What are the key properties of 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]propanoic acid?
3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]propanoic acid has a molecular weight of 267.28 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 60989094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).