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

C8H11N3O3 — CID 135778559

IUPAC3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
SMILESCc1cc(=O)[nH]c(NCCC(=O)O)n1
InChIInChI=1S/C8H11N3O3/c1-5-4-6(12)11-8(10-5)9-3-2-7(13)14/h4H,2-3H2,1H3,(H,13,14)(H2,9,10,11,12)
InChIKeyMIVRNZDHLLOSBU-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.04
Rot. Bonds4

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

3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid (PubChem CID 135778559) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
PubChem CID135778559
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
SMILESCc1cc(=O)[nH]c(NCCC(=O)O)n1
InChIInChI=1S/C8H11N3O3/c1-5-4-6(12)11-8(10-5)9-3-2-7(13)14/h4H,2-3H2,1H3,(H,13,14)(H2,9,10,11,12)
InChIKeyMIVRNZDHLLOSBU-UHFFFAOYSA-N
XLogP-0.04
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid (CID 135778559) is 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid is Cc1cc(=O)[nH]c(NCCC(=O)O)n1.
What is the InChIKey of 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid?
The InChIKey is MIVRNZDHLLOSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-5-4-6(12)11-8(10-5)9-3-2-7(13)14/h4H,2-3H2,1H3,(H,13,14)(H2,9,10,11,12).
What are the key properties of 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid?
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid has a molecular weight of 197.19 g/mol, XLogP of -0.04, 4 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)amino]propanoic acid is sourced from PubChem (CID 135778559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).