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

C9H13N3O3 — CID 136958380

IUPAC4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCc1nc(NCCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C9H13N3O3/c1-6-11-7(5-8(13)12-6)10-4-2-3-9(14)15/h5H,2-4H2,1H3,(H,14,15)(H2,10,11,12,13)
InChIKeyXDOLNEVTXMWGAK-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.36
Rot. Bonds5

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

4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958380) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958380
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCc1nc(NCCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C9H13N3O3/c1-6-11-7(5-8(13)12-6)10-4-2-3-9(14)15/h5H,2-4H2,1H3,(H,14,15)(H2,10,11,12,13)
InChIKeyXDOLNEVTXMWGAK-UHFFFAOYSA-N
XLogP0.36
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 ≤ 50.36
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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Related Compounds

4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid
CID 137277397
4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid
CID 135721712
3-(4-Hydroxypyrimidin-2-yl)propanoic acid
CID 82468024
3-(4-Amino-6-hydroxypyrimidin-2-YL)propanoic acid
CID 136306260
3-[4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]propanoic acid
CID 136326855
3-(6-oxo-4-pyrrolidin-1-yl-1H-pyrimidin-2-yl)propanoic acid
CID 136345077
(3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689835
4-(4-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one
CID 136772468
3-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136845289
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136914106
4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanamide
CID 136956164
ethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956741

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958380) is 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is Cc1nc(NCCCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is XDOLNEVTXMWGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6-11-7(5-8(13)12-6)10-4-2-3-9(14)15/h5H,2-4H2,1H3,(H,14,15)(H2,10,11,12,13).
What are the key properties of 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic 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 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).