2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide

C14H18N6O3S2 — CID 17017883

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide
SMILESCCC(Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H18N6O3S2/c1-2-10(24-14-19-11(15)7-12(16)20-14)13(21)18-8-3-5-9(6-4-8)25(17,22)23/h3-7,10H,2H2,1H3,(H,18,21)(H2,17,22,23)(H4,15,16,19,20)
InChIKeyIAWSJIXZFIWOAB-UHFFFAOYSA-N
MW382.47 g/mol
LogP0.80
Rot. Bonds6

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide (PubChem CID 17017883) has the molecular formula C14H18N6O3S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide
PubChem CID17017883
Molecular FormulaC14H18N6O3S2
Molecular Weight382.47 g/mol
Exact Mass382.09
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide
SMILESCCC(Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H18N6O3S2/c1-2-10(24-14-19-11(15)7-12(16)20-14)13(21)18-8-3-5-9(6-4-8)25(17,22)23/h3-7,10H,2H2,1H3,(H,18,21)(H2,17,22,23)(H4,15,16,19,20)
InChIKeyIAWSJIXZFIWOAB-UHFFFAOYSA-N
XLogP0.80
TPSA167.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 7345794
N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 21233629
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide
CID 41176312
3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293097
2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 18901711
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide
CID 21232515
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide
CID 23858516
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide
CID 53293098
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide
CID 25043701
(2R)-2-bromo-N-(4-sulfamoylphenyl)butanamide
CID 94883529
(2R)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)butanamide
CID 41003043
(2R)-2-amino-N-(4-sulfamoylphenyl)pentanamide
CID 107568013

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide (CID 17017883) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide is CCC(Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide?
The InChIKey is IAWSJIXZFIWOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3S2/c1-2-10(24-14-19-11(15)7-12(16)20-14)13(21)18-8-3-5-9(6-4-8)25(17,22)23/h3-7,10H,2H2,1H3,(H,18,21)(H2,17,22,23)(H4,15,16,19,20).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide has a molecular weight of 382.47 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide is sourced from PubChem (CID 17017883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).