N-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide

C8H14N4O3S — CID 136757533

IUPACN-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C8H14N4O3S/c1-16(14,15)12-4-2-3-9-7-5-8(13)11-6-10-7/h5-6,12H,2-4H2,1H3,(H2,9,10,11,13)
InChIKeyUGAINQVEBKHSQA-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.88
Rot. Bonds6

About N-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide

N-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide (PubChem CID 136757533) has the molecular formula C8H14N4O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is N-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide
PubChem CID136757533
Molecular FormulaC8H14N4O3S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC NameN-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C8H14N4O3S/c1-16(14,15)12-4-2-3-9-7-5-8(13)11-6-10-7/h5-6,12H,2-4H2,1H3,(H2,9,10,11,13)
InChIKeyUGAINQVEBKHSQA-UHFFFAOYSA-N
XLogP-0.88
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide (CID 136757533) is N-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1cc(=O)[nH]cn1.
What is the InChIKey of N-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide?
The InChIKey is UGAINQVEBKHSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3S/c1-16(14,15)12-4-2-3-9-7-5-8(13)11-6-10-7/h5-6,12H,2-4H2,1H3,(H2,9,10,11,13).
What are the key properties of N-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide?
N-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide has a molecular weight of 246.29 g/mol, XLogP of -0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 136757533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).