3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide

C7H11IN4O3S — CID 136956347

IUPAC3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H11IN4O3S/c8-5-6(11-4-12-7(5)13)10-2-1-3-16(9,14)15/h4H,1-3H2,(H2,9,14,15)(H2,10,11,12,13)
InChIKeyMEAFBSFJQJKVDR-UHFFFAOYSA-N
MW358.16 g/mol
LogP-0.54
Rot. Bonds5

About 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide

3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide (PubChem CID 136956347) has the molecular formula C7H11IN4O3S and a molecular weight of 358.16 g/mol. Its IUPAC name is 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide
PubChem CID136956347
Molecular FormulaC7H11IN4O3S
Molecular Weight358.16 g/mol
Exact Mass357.96
IUPAC Name3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H11IN4O3S/c8-5-6(11-4-12-7(5)13)10-2-1-3-16(9,14)15/h4H,1-3H2,(H2,9,14,15)(H2,10,11,12,13)
InChIKeyMEAFBSFJQJKVDR-UHFFFAOYSA-N
XLogP-0.54
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide
CID 136689233
4-(2-ethylsulfonylethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136750486
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 136757535
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 136757537
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 136757538
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 136757539
N-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethanesulfonamide
CID 136757541
N-ethyl-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethanesulfonamide
CID 136757563
N-ethyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethanesulfonamide
CID 136757566
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 136784801
N,N-dimethyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethanesulfonamide
CID 136784806
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethanesulfonamide
CID 136956105

Frequently Asked Questions

What is the IUPAC name of 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide?
The IUPAC name of 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide (CID 136956347) is 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide?
The canonical SMILES for 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide is NS(=O)(=O)CCCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide?
The InChIKey is MEAFBSFJQJKVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IN4O3S/c8-5-6(11-4-12-7(5)13)10-2-1-3-16(9,14)15/h4H,1-3H2,(H2,9,14,15)(H2,10,11,12,13).
What are the key properties of 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide?
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide has a molecular weight of 358.16 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide is sourced from PubChem (CID 136956347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).