3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid

C9H13N3O3 — CID 137286215

IUPAC3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid
SMILESCc1cc(=O)[nH]c(CNCCC(=O)O)n1
InChIInChI=1S/C9H13N3O3/c1-6-4-8(13)12-7(11-6)5-10-3-2-9(14)15/h4,10H,2-3,5H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyTZCRJMDXVMSXJW-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.36
Rot. Bonds5

About 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid

3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid (PubChem CID 137286215) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid
PubChem CID137286215
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid
SMILESCc1cc(=O)[nH]c(CNCCC(=O)O)n1
InChIInChI=1S/C9H13N3O3/c1-6-4-8(13)12-7(11-6)5-10-3-2-9(14)15/h4,10H,2-3,5H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyTZCRJMDXVMSXJW-UHFFFAOYSA-N
XLogP-0.36
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid (CID 137286215) is 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid is Cc1cc(=O)[nH]c(CNCCC(=O)O)n1.
What is the InChIKey of 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid?
The InChIKey is TZCRJMDXVMSXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6-4-8(13)12-7(11-6)5-10-3-2-9(14)15/h4,10H,2-3,5H2,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid?
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid has a molecular weight of 211.22 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 137286215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).