[1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide

C8H13N7O3S — CID 168683300

IUPAC[1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNc1nc(N)nc(N2CC(CS(N)(=O)=O)CC2=O)n1
InChIInChI=1S/C8H13N7O3S/c9-6-12-7(10)14-8(13-6)15-2-4(1-5(15)16)3-19(11,17)18/h4H,1-3H2,(H2,11,17,18)(H4,9,10,12,13,14)
InChIKeyMBWJPRFKOPHQLX-UHFFFAOYSA-N
MW287.31 g/mol
LogP-2.32
Rot. Bonds3

About [1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168683300) has the molecular formula C8H13N7O3S and a molecular weight of 287.31 g/mol. Its IUPAC name is [1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168683300
Molecular FormulaC8H13N7O3S
Molecular Weight287.31 g/mol
Exact Mass287.08
IUPAC Name[1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNc1nc(N)nc(N2CC(CS(N)(=O)=O)CC2=O)n1
InChIInChI=1S/C8H13N7O3S/c9-6-12-7(10)14-8(13-6)15-2-4(1-5(15)16)3-19(11,17)18/h4H,1-3H2,(H2,11,17,18)(H4,9,10,12,13,14)
InChIKeyMBWJPRFKOPHQLX-UHFFFAOYSA-N
XLogP-2.32
TPSA171.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 5-2.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4,6-dichloro-5-formylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683290
[1-(5-amino-1-methyl-1,2,4-triazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681788
[1-(4-amino-6-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681741
[1-(5-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681706
[1-(4-aminoquinazolin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683303
[1-(4-cyclopropyl-6-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681301
[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683033
[(3R)-1-(4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 97297929
(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methanesulfonamide
CID 168683247
[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide
CID 168682592
[1-(6-bromo-4-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681589
[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682505

Frequently Asked Questions

What is the IUPAC name of [1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168683300) is [1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide is Nc1nc(N)nc(N2CC(CS(N)(=O)=O)CC2=O)n1.
What is the InChIKey of [1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is MBWJPRFKOPHQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N7O3S/c9-6-12-7(10)14-8(13-6)15-2-4(1-5(15)16)3-19(11,17)18/h4H,1-3H2,(H2,11,17,18)(H4,9,10,12,13,14).
What are the key properties of [1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 287.31 g/mol, XLogP of -2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168683300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).