N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide

C12H17N5O2S — CID 71800066

IUPACN-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
SMILESCc1nc(NCCNS(C)(=O)=O)cc(-n2cccc2)n1
InChIInChI=1S/C12H17N5O2S/c1-10-15-11(13-5-6-14-20(2,18)19)9-12(16-10)17-7-3-4-8-17/h3-4,7-9,14H,5-6H2,1-2H3,(H,13,15,16)
InChIKeyNBMOFSFANBNFNH-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.54
Rot. Bonds6

About N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide

N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide (PubChem CID 71800066) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
PubChem CID71800066
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC NameN-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
SMILESCc1nc(NCCNS(C)(=O)=O)cc(-n2cccc2)n1
InChIInChI=1S/C12H17N5O2S/c1-10-15-11(13-5-6-14-20(2,18)19)9-12(16-10)17-7-3-4-8-17/h3-4,7-9,14H,5-6H2,1-2H3,(H,13,15,16)
InChIKeyNBMOFSFANBNFNH-UHFFFAOYSA-N
XLogP0.54
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.54
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide (CID 71800066) is N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide is Cc1nc(NCCNS(C)(=O)=O)cc(-n2cccc2)n1.
What is the InChIKey of N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The InChIKey is NBMOFSFANBNFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-10-15-11(13-5-6-14-20(2,18)19)9-12(16-10)17-7-3-4-8-17/h3-4,7-9,14H,5-6H2,1-2H3,(H,13,15,16).
What are the key properties of N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 71800066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).