1-amino-1-[2-[amino(carbamoyl)amino]-4-(hydroxymethyl)-1-methylpyrrol-3-yl]urea

C8H15N7O3 — CID 174805204

IUPAC1-amino-1-[2-[amino(carbamoyl)amino]-4-(hydroxymethyl)-1-methylpyrrol-3-yl]urea
SMILESCn1cc(CO)c(N(N)C(N)=O)c1N(N)C(N)=O
InChIInChI=1S/C8H15N7O3/c1-13-2-4(3-16)5(14(11)7(9)17)6(13)15(12)8(10)18/h2,16H,3,11-12H2,1H3,(H2,9,17)(H2,10,18)
InChIKeyUHGUWYBRZZAVCF-UHFFFAOYSA-N
MW257.25 g/mol
LogP-1.97
Rot. Bonds3

About 1-amino-1-[2-[amino(carbamoyl)amino]-4-(hydroxymethyl)-1-methylpyrrol-3-yl]urea

1-amino-1-[2-[amino(carbamoyl)amino]-4-(hydroxymethyl)-1-methylpyrrol-3-yl]urea (PubChem CID 174805204) has the molecular formula C8H15N7O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-amino-1-[2-[amino(carbamoyl)amino]-4-(hydroxymethyl)-1-methylpyrrol-3-yl]urea.

Molecular Properties

Compound Name1-amino-1-[2-[amino(carbamoyl)amino]-4-(hydroxymethyl)-1-methylpyrrol-3-yl]urea
PubChem CID174805204
Molecular FormulaC8H15N7O3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name1-amino-1-[2-[amino(carbamoyl)amino]-4-(hydroxymethyl)-1-methylpyrrol-3-yl]urea
SMILESCn1cc(CO)c(N(N)C(N)=O)c1N(N)C(N)=O
InChIInChI=1S/C8H15N7O3/c1-13-2-4(3-16)5(14(11)7(9)17)6(13)15(12)8(10)18/h2,16H,3,11-12H2,1H3,(H2,9,17)(H2,10,18)
InChIKeyUHGUWYBRZZAVCF-UHFFFAOYSA-N
XLogP-1.97
TPSA169.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-1.97
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[2-[amino(carbamoyl)amino]-4-(hydroxymethyl)-1-methylpyrrol-3-yl]urea?
The IUPAC name of 1-amino-1-[2-[amino(carbamoyl)amino]-4-(hydroxymethyl)-1-methylpyrrol-3-yl]urea (CID 174805204) is 1-amino-1-[2-[amino(carbamoyl)amino]-4-(hydroxymethyl)-1-methylpyrrol-3-yl]urea.
What is the SMILES notation for 1-amino-1-[2-[amino(carbamoyl)amino]-4-(hydroxymethyl)-1-methylpyrrol-3-yl]urea?
The canonical SMILES for 1-amino-1-[2-[amino(carbamoyl)amino]-4-(hydroxymethyl)-1-methylpyrrol-3-yl]urea is Cn1cc(CO)c(N(N)C(N)=O)c1N(N)C(N)=O.
What is the InChIKey of 1-amino-1-[2-[amino(carbamoyl)amino]-4-(hydroxymethyl)-1-methylpyrrol-3-yl]urea?
The InChIKey is UHGUWYBRZZAVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N7O3/c1-13-2-4(3-16)5(14(11)7(9)17)6(13)15(12)8(10)18/h2,16H,3,11-12H2,1H3,(H2,9,17)(H2,10,18).
What are the key properties of 1-amino-1-[2-[amino(carbamoyl)amino]-4-(hydroxymethyl)-1-methylpyrrol-3-yl]urea?
1-amino-1-[2-[amino(carbamoyl)amino]-4-(hydroxymethyl)-1-methylpyrrol-3-yl]urea has a molecular weight of 257.25 g/mol, XLogP of -1.97, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[2-[amino(carbamoyl)amino]-4-(hydroxymethyl)-1-methylpyrrol-3-yl]urea is sourced from PubChem (CID 174805204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).