N-(3-azidopropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide

C9H14N6O4S — CID 61343812

IUPACN-(3-azidopropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCCN=[N+]=[N-])c(=O)n(C)c1=O
InChIInChI=1S/C9H14N6O4S/c1-14-6-7(8(16)15(2)9(14)17)20(18,19)12-5-3-4-11-13-10/h6,12H,3-5H2,1-2H3
InChIKeyOFPOZBUMZCKICU-UHFFFAOYSA-N
MW302.32 g/mol
LogP-0.94
Rot. Bonds6

About N-(3-azidopropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide

N-(3-azidopropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide (PubChem CID 61343812) has the molecular formula C9H14N6O4S and a molecular weight of 302.32 g/mol. Its IUPAC name is N-(3-azidopropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide.

Molecular Properties

Compound NameN-(3-azidopropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
PubChem CID61343812
Molecular FormulaC9H14N6O4S
Molecular Weight302.32 g/mol
Exact Mass302.08
IUPAC NameN-(3-azidopropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCCN=[N+]=[N-])c(=O)n(C)c1=O
InChIInChI=1S/C9H14N6O4S/c1-14-6-7(8(16)15(2)9(14)17)20(18,19)12-5-3-4-11-13-10/h6,12H,3-5H2,1-2H3
InChIKeyOFPOZBUMZCKICU-UHFFFAOYSA-N
XLogP-0.94
TPSA138.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 106843925
N-(5-hydroxypentyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 107319460
1,3-dimethyl-2,4-dioxo-N-[(E)-pent-3-enyl]pyrimidine-5-sulfonamide
CID 113236593
N-(2-amino-2-methylpropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide;hydrochloride
CID 119988336
N-[2-(2-methoxyethylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide;hydrochloride
CID 120717981
N-[2-(3-chlorophenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 26529237
1,3-dimethyl-N-(2-methylprop-2-enyl)-2,4-dioxopyrimidine-5-sulfonamide
CID 114616428
N-[2-(2-fluorophenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 26531239
N-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 55698162
N-(2-chloroprop-2-enyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 115638560
N-(3-azidopropyl)-4-fluoro-2-methylbenzenesulfonamide
CID 61343636
N-(4-amino-2,2-dimethylbutyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 106141539

Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The IUPAC name of N-(3-azidopropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide (CID 61343812) is N-(3-azidopropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide.
What is the SMILES notation for N-(3-azidopropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The canonical SMILES for N-(3-azidopropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide is Cn1cc(S(=O)(=O)NCCCN=[N+]=[N-])c(=O)n(C)c1=O.
What is the InChIKey of N-(3-azidopropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The InChIKey is OFPOZBUMZCKICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O4S/c1-14-6-7(8(16)15(2)9(14)17)20(18,19)12-5-3-4-11-13-10/h6,12H,3-5H2,1-2H3.
What are the key properties of N-(3-azidopropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
N-(3-azidopropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide has a molecular weight of 302.32 g/mol, XLogP of -0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidopropyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide is sourced from PubChem (CID 61343812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).