3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propane-1-sulfonamide

C7H13N5O3S — CID 20570031

IUPAC3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propane-1-sulfonamide
SMILESNc1cnc(NCCCS(N)(=O)=O)[nH]c1=O
InChIInChI=1S/C7H13N5O3S/c8-5-4-11-7(12-6(5)13)10-2-1-3-16(9,14)15/h4H,1-3,8H2,(H2,9,14,15)(H2,10,11,12,13)
InChIKeyYQEKTWTUUODJSF-UHFFFAOYSA-N
MW247.28 g/mol
LogP-1.56
Rot. Bonds5

About 3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propane-1-sulfonamide

3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propane-1-sulfonamide (PubChem CID 20570031) has the molecular formula C7H13N5O3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propane-1-sulfonamide
PubChem CID20570031
Molecular FormulaC7H13N5O3S
Molecular Weight247.28 g/mol
Exact Mass247.07
IUPAC Name3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propane-1-sulfonamide
SMILESNc1cnc(NCCCS(N)(=O)=O)[nH]c1=O
InChIInChI=1S/C7H13N5O3S/c8-5-4-11-7(12-6(5)13)10-2-1-3-16(9,14)15/h4H,1-3,8H2,(H2,9,14,15)(H2,10,11,12,13)
InChIKeyYQEKTWTUUODJSF-UHFFFAOYSA-N
XLogP-1.56
TPSA143.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-1.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propane-1-sulfonamide?
The IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propane-1-sulfonamide (CID 20570031) is 3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propane-1-sulfonamide?
The canonical SMILES for 3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propane-1-sulfonamide is Nc1cnc(NCCCS(N)(=O)=O)[nH]c1=O.
What is the InChIKey of 3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propane-1-sulfonamide?
The InChIKey is YQEKTWTUUODJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O3S/c8-5-4-11-7(12-6(5)13)10-2-1-3-16(9,14)15/h4H,1-3,8H2,(H2,9,14,15)(H2,10,11,12,13).
What are the key properties of 3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propane-1-sulfonamide?
3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propane-1-sulfonamide has a molecular weight of 247.28 g/mol, XLogP of -1.56, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propane-1-sulfonamide is sourced from PubChem (CID 20570031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).