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

C8H12N4O3 — CID 136958376

IUPAC4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESNc1c(NCCCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C8H12N4O3/c9-6-7(11-4-12-8(6)15)10-3-1-2-5(13)14/h4H,1-3,9H2,(H,13,14)(H2,10,11,12,15)
InChIKeyMNPGDYSZAQLAMP-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.37
Rot. Bonds5

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

4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958376) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958376
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESNc1c(NCCCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C8H12N4O3/c9-6-7(11-4-12-8(6)15)10-3-1-2-5(13)14/h4H,1-3,9H2,(H,13,14)(H2,10,11,12,15)
InChIKeyMNPGDYSZAQLAMP-UHFFFAOYSA-N
XLogP-0.37
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4,5,6,7,8-hexahydro-4,7-dioxo-6-pteridinyl) Acetic acid
CID 135755332
Butanoic acid, 4-(4-amino-6-hydroxy-5-pyrimidinylamino)-4-oxo-
CID 135577455
5-amino-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772467
6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136958356
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958369
4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958377
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
CID 136958395
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)-methylamino]propanoic acid
CID 136958554
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 136958669

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958376) is 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is Nc1c(NCCCC(=O)O)nc[nH]c1=O.
What is the InChIKey of 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is MNPGDYSZAQLAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c9-6-7(11-4-12-8(6)15)10-3-1-2-5(13)14/h4H,1-3,9H2,(H,13,14)(H2,10,11,12,15).
What are the key properties of 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.37, 5 rotatable bonds, 4 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)amino]butanoic acid is sourced from PubChem (CID 136958376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).