1-amino-1-[5-[amino(carbamoyl)amino]-1-hydroxypyrrol-2-yl]urea

C6H11N7O3 — CID 174546111

IUPAC1-amino-1-[5-[amino(carbamoyl)amino]-1-hydroxypyrrol-2-yl]urea
SMILESNC(=O)N(N)c1ccc(N(N)C(N)=O)n1O
InChIInChI=1S/C6H11N7O3/c7-5(14)11(9)3-1-2-4(13(3)16)12(10)6(8)15/h1-2,16H,9-10H2,(H2,7,14)(H2,8,15)
InChIKeyIKZIOORTOUWPKZ-UHFFFAOYSA-N
MW229.20 g/mol
LogP-1.76
Rot. Bonds2

About 1-amino-1-[5-[amino(carbamoyl)amino]-1-hydroxypyrrol-2-yl]urea

1-amino-1-[5-[amino(carbamoyl)amino]-1-hydroxypyrrol-2-yl]urea (PubChem CID 174546111) has the molecular formula C6H11N7O3 and a molecular weight of 229.20 g/mol. Its IUPAC name is 1-amino-1-[5-[amino(carbamoyl)amino]-1-hydroxypyrrol-2-yl]urea.

Molecular Properties

Compound Name1-amino-1-[5-[amino(carbamoyl)amino]-1-hydroxypyrrol-2-yl]urea
PubChem CID174546111
Molecular FormulaC6H11N7O3
Molecular Weight229.20 g/mol
Exact Mass229.09
IUPAC Name1-amino-1-[5-[amino(carbamoyl)amino]-1-hydroxypyrrol-2-yl]urea
SMILESNC(=O)N(N)c1ccc(N(N)C(N)=O)n1O
InChIInChI=1S/C6H11N7O3/c7-5(14)11(9)3-1-2-4(13(3)16)12(10)6(8)15/h1-2,16H,9-10H2,(H2,7,14)(H2,8,15)
InChIKeyIKZIOORTOUWPKZ-UHFFFAOYSA-N
XLogP-1.76
TPSA169.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[5-[amino(carbamoyl)amino]-1-hydroxypyrrol-2-yl]urea?
The IUPAC name of 1-amino-1-[5-[amino(carbamoyl)amino]-1-hydroxypyrrol-2-yl]urea (CID 174546111) is 1-amino-1-[5-[amino(carbamoyl)amino]-1-hydroxypyrrol-2-yl]urea.
What is the SMILES notation for 1-amino-1-[5-[amino(carbamoyl)amino]-1-hydroxypyrrol-2-yl]urea?
The canonical SMILES for 1-amino-1-[5-[amino(carbamoyl)amino]-1-hydroxypyrrol-2-yl]urea is NC(=O)N(N)c1ccc(N(N)C(N)=O)n1O.
What is the InChIKey of 1-amino-1-[5-[amino(carbamoyl)amino]-1-hydroxypyrrol-2-yl]urea?
The InChIKey is IKZIOORTOUWPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N7O3/c7-5(14)11(9)3-1-2-4(13(3)16)12(10)6(8)15/h1-2,16H,9-10H2,(H2,7,14)(H2,8,15).
What are the key properties of 1-amino-1-[5-[amino(carbamoyl)amino]-1-hydroxypyrrol-2-yl]urea?
1-amino-1-[5-[amino(carbamoyl)amino]-1-hydroxypyrrol-2-yl]urea has a molecular weight of 229.20 g/mol, XLogP of -1.76, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[5-[amino(carbamoyl)amino]-1-hydroxypyrrol-2-yl]urea is sourced from PubChem (CID 174546111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).