N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide

C9H16N4O4S — CID 136757532

IUPACN-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide
SMILESCOc1c(NCCCNS(C)(=O)=O)nc[nH]c1=O
InChIInChI=1S/C9H16N4O4S/c1-17-7-8(11-6-12-9(7)14)10-4-3-5-13-18(2,15)16/h6,13H,3-5H2,1-2H3,(H2,10,11,12,14)
InChIKeyUHLMZENMYSPDKG-UHFFFAOYSA-N
MW276.32 g/mol
LogP-0.87
Rot. Bonds7

About N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide

N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide (PubChem CID 136757532) has the molecular formula C9H16N4O4S and a molecular weight of 276.32 g/mol. Its IUPAC name is N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide
PubChem CID136757532
Molecular FormulaC9H16N4O4S
Molecular Weight276.32 g/mol
Exact Mass276.09
IUPAC NameN-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide
SMILESCOc1c(NCCCNS(C)(=O)=O)nc[nH]c1=O
InChIInChI=1S/C9H16N4O4S/c1-17-7-8(11-6-12-9(7)14)10-4-3-5-13-18(2,15)16/h6,13H,3-5H2,1-2H3,(H2,10,11,12,14)
InChIKeyUHLMZENMYSPDKG-UHFFFAOYSA-N
XLogP-0.87
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
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 N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide (CID 136757532) is N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide is COc1c(NCCCNS(C)(=O)=O)nc[nH]c1=O.
What is the InChIKey of N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide?
The InChIKey is UHLMZENMYSPDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4S/c1-17-7-8(11-6-12-9(7)14)10-4-3-5-13-18(2,15)16/h6,13H,3-5H2,1-2H3,(H2,10,11,12,14).
What are the key properties of N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide?
N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide has a molecular weight of 276.32 g/mol, XLogP of -0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 136757532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).