N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide

C10H18N6O4S — CID 106343428

IUPACN-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1nc(NC)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H18N6O4S/c1-4-13-21(19,20)6-5-12-9-8(16(17)18)7(2)14-10(11-3)15-9/h13H,4-6H2,1-3H3,(H2,11,12,14,15)
InChIKeyQIGFNMFBEGFPBY-UHFFFAOYSA-N
MW318.36 g/mol
LogP0.09
Rot. Bonds8

About N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide

N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide (PubChem CID 106343428) has the molecular formula C10H18N6O4S and a molecular weight of 318.36 g/mol. Its IUPAC name is N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide.

Molecular Properties

Compound NameN-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
PubChem CID106343428
Molecular FormulaC10H18N6O4S
Molecular Weight318.36 g/mol
Exact Mass318.11
IUPAC NameN-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1nc(NC)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H18N6O4S/c1-4-13-21(19,20)6-5-12-9-8(16(17)18)7(2)14-10(11-3)15-9/h13H,4-6H2,1-3H3,(H2,11,12,14,15)
InChIKeyQIGFNMFBEGFPBY-UHFFFAOYSA-N
XLogP0.09
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide?
The IUPAC name of N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide (CID 106343428) is N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide.
What is the SMILES notation for N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide?
The canonical SMILES for N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide is CCNS(=O)(=O)CCNc1nc(NC)nc(C)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide?
The InChIKey is QIGFNMFBEGFPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6O4S/c1-4-13-21(19,20)6-5-12-9-8(16(17)18)7(2)14-10(11-3)15-9/h13H,4-6H2,1-3H3,(H2,11,12,14,15).
What are the key properties of N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide?
N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide has a molecular weight of 318.36 g/mol, XLogP of 0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide is sourced from PubChem (CID 106343428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).