2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide

C8H13IN4O3S — CID 136784801

IUPAC2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H13IN4O3S/c1-13(2)17(15,16)4-3-10-7-6(9)8(14)12-5-11-7/h5H,3-4H2,1-2H3,(H2,10,11,12,14)
InChIKeyIGGDTXWULSPNCG-UHFFFAOYSA-N
MW372.19 g/mol
LogP-0.32
Rot. Bonds5

About 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide

2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide (PubChem CID 136784801) has the molecular formula C8H13IN4O3S and a molecular weight of 372.19 g/mol. Its IUPAC name is 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
PubChem CID136784801
Molecular FormulaC8H13IN4O3S
Molecular Weight372.19 g/mol
Exact Mass371.98
IUPAC Name2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H13IN4O3S/c1-13(2)17(15,16)4-3-10-7-6(9)8(14)12-5-11-7/h5H,3-4H2,1-2H3,(H2,10,11,12,14)
InChIKeyIGGDTXWULSPNCG-UHFFFAOYSA-N
XLogP-0.32
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide (CID 136784801) is 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide?
The InChIKey is IGGDTXWULSPNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IN4O3S/c1-13(2)17(15,16)4-3-10-7-6(9)8(14)12-5-11-7/h5H,3-4H2,1-2H3,(H2,10,11,12,14).
What are the key properties of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide?
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide has a molecular weight of 372.19 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 136784801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).