2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide

C9H16N6O4S — CID 106343280

IUPAC2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide
SMILESCCNc1ncc([N+](=O)[O-])c(NCCS(=O)(=O)NC)n1
InChIInChI=1S/C9H16N6O4S/c1-3-11-9-13-6-7(15(16)17)8(14-9)12-4-5-20(18,19)10-2/h6,10H,3-5H2,1-2H3,(H2,11,12,13,14)
InChIKeyDDRVRJYZDZRRAP-UHFFFAOYSA-N
MW304.33 g/mol
LogP-0.22
Rot. Bonds8

About 2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide

2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide (PubChem CID 106343280) has the molecular formula C9H16N6O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide
PubChem CID106343280
Molecular FormulaC9H16N6O4S
Molecular Weight304.33 g/mol
Exact Mass304.10
IUPAC Name2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide
SMILESCCNc1ncc([N+](=O)[O-])c(NCCS(=O)(=O)NC)n1
InChIInChI=1S/C9H16N6O4S/c1-3-11-9-13-6-7(15(16)17)8(14-9)12-4-5-20(18,19)10-2/h6,10H,3-5H2,1-2H3,(H2,11,12,13,14)
InChIKeyDDRVRJYZDZRRAP-UHFFFAOYSA-N
XLogP-0.22
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 5-0.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide?
The IUPAC name of 2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide (CID 106343280) is 2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide is CCNc1ncc([N+](=O)[O-])c(NCCS(=O)(=O)NC)n1.
What is the InChIKey of 2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide?
The InChIKey is DDRVRJYZDZRRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O4S/c1-3-11-9-13-6-7(15(16)17)8(14-9)12-4-5-20(18,19)10-2/h6,10H,3-5H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide?
2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide has a molecular weight of 304.33 g/mol, XLogP of -0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide is sourced from PubChem (CID 106343280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).