N-[3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropyl]methanesulfonamide

C9H16N4O2S2 — CID 47773577

IUPACN-[3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropyl]methanesulfonamide
SMILESCc1cc(N)nc(SCCCNS(C)(=O)=O)n1
InChIInChI=1S/C9H16N4O2S2/c1-7-6-8(10)13-9(12-7)16-5-3-4-11-17(2,14)15/h6,11H,3-5H2,1-2H3,(H2,10,12,13)
InChIKeyDKAXVFHGIICXIT-UHFFFAOYSA-N
MW276.39 g/mol
LogP0.40
Rot. Bonds6

About N-[3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropyl]methanesulfonamide

N-[3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropyl]methanesulfonamide (PubChem CID 47773577) has the molecular formula C9H16N4O2S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is N-[3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropyl]methanesulfonamide
PubChem CID47773577
Molecular FormulaC9H16N4O2S2
Molecular Weight276.39 g/mol
Exact Mass276.07
IUPAC NameN-[3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropyl]methanesulfonamide
SMILESCc1cc(N)nc(SCCCNS(C)(=O)=O)n1
InChIInChI=1S/C9H16N4O2S2/c1-7-6-8(10)13-9(12-7)16-5-3-4-11-17(2,14)15/h6,11H,3-5H2,1-2H3,(H2,10,12,13)
InChIKeyDKAXVFHGIICXIT-UHFFFAOYSA-N
XLogP0.40
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Pyrimidinamine, 2-((1-methylethyl)thio)-N,N,6-trimethyl-
CID 660772
4-Pyrimidinamine, 2,2'-(1,4-butanediylbis(thio))bis(6-methyl-
CID 13285559
N-((4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl)methyl)ethanesulfonamide
CID 71807407
N-((4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl)methyl)propane-1-sulfonamide
CID 71807408
N-ethyl-6-methyl-2-(4-(propylsulfonyl)piperazin-1-yl)pyrimidin-4-amine
CID 31481356
N-Ethyl-6-methyl-2-(methylsulfanyl)pyrimidin-4-amine
CID 57606957
N-methyl-N-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}methanesulfonamide
CID 50979637
N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,6-trimethylpyrimidin-4-amine
CID 97575796
N-(1,1-dioxothian-4-yl)-2-methoxy-6-methylpyrimidin-4-amine
CID 138022728
N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 141212844
2-{[3-(Dimethylamino)propyl]sulfanyl}-6-methylpyrimidin-4-amine
CID 3313796
4-Amino-2-isopropylthio-6-methylpyrimidine
CID 115279565

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropyl]methanesulfonamide?
The IUPAC name of N-[3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropyl]methanesulfonamide (CID 47773577) is N-[3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropyl]methanesulfonamide.
What is the SMILES notation for N-[3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropyl]methanesulfonamide?
The canonical SMILES for N-[3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropyl]methanesulfonamide is Cc1cc(N)nc(SCCCNS(C)(=O)=O)n1.
What is the InChIKey of N-[3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropyl]methanesulfonamide?
The InChIKey is DKAXVFHGIICXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S2/c1-7-6-8(10)13-9(12-7)16-5-3-4-11-17(2,14)15/h6,11H,3-5H2,1-2H3,(H2,10,12,13).
What are the key properties of N-[3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropyl]methanesulfonamide?
N-[3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropyl]methanesulfonamide has a molecular weight of 276.39 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropyl]methanesulfonamide is sourced from PubChem (CID 47773577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).