2-amino-5-[(6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid

C9H14N4O3 — CID 177180756

IUPAC2-amino-5-[(6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid
SMILESNC(CCCNc1nccc(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H14N4O3/c10-6(8(15)16)2-1-4-11-9-12-5-3-7(14)13-9/h3,5-6H,1-2,4,10H2,(H,15,16)(H2,11,12,13,14)
InChIKeyICDAYYCJBAGIOS-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.63
Rot. Bonds6

About 2-amino-5-[(6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid

2-amino-5-[(6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid (PubChem CID 177180756) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-amino-5-[(6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid.

Molecular Properties

Compound Name2-amino-5-[(6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid
PubChem CID177180756
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name2-amino-5-[(6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid
SMILESNC(CCCNc1nccc(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H14N4O3/c10-6(8(15)16)2-1-4-11-9-12-5-3-7(14)13-9/h3,5-6H,1-2,4,10H2,(H,15,16)(H2,11,12,13,14)
InChIKeyICDAYYCJBAGIOS-UHFFFAOYSA-N
XLogP-0.63
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.63
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid?
The IUPAC name of 2-amino-5-[(6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid (CID 177180756) is 2-amino-5-[(6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid.
What is the SMILES notation for 2-amino-5-[(6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid?
The canonical SMILES for 2-amino-5-[(6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid is NC(CCCNc1nccc(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-amino-5-[(6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid?
The InChIKey is ICDAYYCJBAGIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c10-6(8(15)16)2-1-4-11-9-12-5-3-7(14)13-9/h3,5-6H,1-2,4,10H2,(H,15,16)(H2,11,12,13,14).
What are the key properties of 2-amino-5-[(6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid?
2-amino-5-[(6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid is sourced from PubChem (CID 177180756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).