4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid

C9H14N4O3 — CID 136958395

IUPAC4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1nc[nH]c(=O)c1N
InChIInChI=1S/C9H14N4O3/c1-13(4-2-3-6(14)15)8-7(10)9(16)12-5-11-8/h5H,2-4,10H2,1H3,(H,14,15)(H,11,12,16)
InChIKeyDIIDSZPAEYMAHC-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.35
Rot. Bonds5

About 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid

4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid (PubChem CID 136958395) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
PubChem CID136958395
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1nc[nH]c(=O)c1N
InChIInChI=1S/C9H14N4O3/c1-13(4-2-3-6(14)15)8-7(10)9(16)12-5-11-8/h5H,2-4,10H2,1H3,(H,14,15)(H,11,12,16)
InChIKeyDIIDSZPAEYMAHC-UHFFFAOYSA-N
XLogP-0.35
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid with MolForge

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Related Compounds

4-(2-Acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)butanoic acid
CID 156392712
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 135575738
(3S,4S)-1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136689836
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958376
4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958396
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958402
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958431
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pentanoic acid
CID 136958470
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid
CID 136958507
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid
CID 136958554
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid
CID 136958574
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
CID 136958655

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid?
The IUPAC name of 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid (CID 136958395) is 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid is CN(CCCC(=O)O)c1nc[nH]c(=O)c1N.
What is the InChIKey of 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid?
The InChIKey is DIIDSZPAEYMAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-13(4-2-3-6(14)15)8-7(10)9(16)12-5-11-8/h5H,2-4,10H2,1H3,(H,14,15)(H,11,12,16).
What are the key properties of 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid?
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid is sourced from PubChem (CID 136958395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).