N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide

C8H13ClN4O2S2 — CID 80545291

IUPACN-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
SMILESCSc1nc(Cl)cc(NCCNS(C)(=O)=O)n1
InChIInChI=1S/C8H13ClN4O2S2/c1-16-8-12-6(9)5-7(13-8)10-3-4-11-17(2,14)15/h5,11H,3-4H2,1-2H3,(H,10,12,13)
InChIKeyZXHRSZQKMKRUJR-UHFFFAOYSA-N
MW296.81 g/mol
LogP0.81
Rot. Bonds6

About N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide

N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide (PubChem CID 80545291) has the molecular formula C8H13ClN4O2S2 and a molecular weight of 296.81 g/mol. Its IUPAC name is N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
PubChem CID80545291
Molecular FormulaC8H13ClN4O2S2
Molecular Weight296.81 g/mol
Exact Mass296.02
IUPAC NameN-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
SMILESCSc1nc(Cl)cc(NCCNS(C)(=O)=O)n1
InChIInChI=1S/C8H13ClN4O2S2/c1-16-8-12-6(9)5-7(13-8)10-3-4-11-17(2,14)15/h5,11H,3-4H2,1-2H3,(H,10,12,13)
InChIKeyZXHRSZQKMKRUJR-UHFFFAOYSA-N
XLogP0.81
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.81
LogP ≤ 50.81
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

3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]propanamide
CID 80545317
2-chloro-6-[2-(methanesulfonamido)ethylamino]pyridine-4-carboxylic acid
CID 43546272
6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine
CID 80542468
6-chloro-N-(2-cyclopropylethyl)-2-methylsulfanylpyrimidin-4-amine
CID 80547230
2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate
CID 83204103
6-chloro-2-methylsulfanyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 71671580
N-[2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 114562262
3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311324
3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-cyclopropylpropanamide
CID 80545671
6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine
CID 114156690
5-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylpentan-1-ol
CID 106162555
N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine
CID 4190856

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide (CID 80545291) is N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide is CSc1nc(Cl)cc(NCCNS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The InChIKey is ZXHRSZQKMKRUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O2S2/c1-16-8-12-6(9)5-7(13-8)10-3-4-11-17(2,14)15/h5,11H,3-4H2,1-2H3,(H,10,12,13).
What are the key properties of N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide has a molecular weight of 296.81 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 80545291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).