N-[3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide

C9H16N4O3S — CID 136757529

IUPACN-[3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide
SMILESCc1nc(NCCCNS(C)(=O)=O)cc(=O)[nH]1
InChIInChI=1S/C9H16N4O3S/c1-7-12-8(6-9(14)13-7)10-4-3-5-11-17(2,15)16/h6,11H,3-5H2,1-2H3,(H2,10,12,13,14)
InChIKeyFTQBFVCIWRYAIV-UHFFFAOYSA-N
MW260.32 g/mol
LogP-0.57
Rot. Bonds6

About N-[3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide

N-[3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide (PubChem CID 136757529) has the molecular formula C9H16N4O3S and a molecular weight of 260.32 g/mol. Its IUPAC name is N-[3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide
PubChem CID136757529
Molecular FormulaC9H16N4O3S
Molecular Weight260.32 g/mol
Exact Mass260.09
IUPAC NameN-[3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide
SMILESCc1nc(NCCCNS(C)(=O)=O)cc(=O)[nH]1
InChIInChI=1S/C9H16N4O3S/c1-7-12-8(6-9(14)13-7)10-4-3-5-11-17(2,15)16/h6,11H,3-5H2,1-2H3,(H2,10,12,13,14)
InChIKeyFTQBFVCIWRYAIV-UHFFFAOYSA-N
XLogP-0.57
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 5-0.57
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-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide (CID 136757529) is N-[3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide is Cc1nc(NCCCNS(C)(=O)=O)cc(=O)[nH]1.
What is the InChIKey of N-[3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide?
The InChIKey is FTQBFVCIWRYAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3S/c1-7-12-8(6-9(14)13-7)10-4-3-5-11-17(2,15)16/h6,11H,3-5H2,1-2H3,(H2,10,12,13,14).
What are the key properties of N-[3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide?
N-[3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide has a molecular weight of 260.32 g/mol, XLogP of -0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 136757529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).