2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide

C7H10ClN5O4S — CID 114043161

IUPAC2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
SMILESCc1nc(Cl)nc(NCCS(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H10ClN5O4S/c1-4-5(13(14)15)6(12-7(8)11-4)10-2-3-18(9,16)17/h2-3H2,1H3,(H2,9,16,17)(H,10,11,12)
InChIKeyBWOQOQZGHRCBOE-UHFFFAOYSA-N
MW295.71 g/mol
LogP0.05
Rot. Bonds5

About 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide

2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide (PubChem CID 114043161) has the molecular formula C7H10ClN5O4S and a molecular weight of 295.71 g/mol. Its IUPAC name is 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide.

Molecular Properties

Compound Name2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
PubChem CID114043161
Molecular FormulaC7H10ClN5O4S
Molecular Weight295.71 g/mol
Exact Mass295.01
IUPAC Name2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
SMILESCc1nc(Cl)nc(NCCS(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H10ClN5O4S/c1-4-5(13(14)15)6(12-7(8)11-4)10-2-3-18(9,16)17/h2-3H2,1H3,(H2,9,16,17)(H,10,11,12)
InChIKeyBWOQOQZGHRCBOE-UHFFFAOYSA-N
XLogP0.05
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.71
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 86016058
2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine
CID 106195519
2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
CID 106193078
2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine
CID 114043208
2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
CID 106195182
2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine
CID 114169494
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787351
N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
CID 106343428
2-chloro-6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043254
2-chloro-6-methyl-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine
CID 7147270
2-chloro-6-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-4-amine
CID 7147271
2,4-dichloro-6-methyl-5-nitropyrimidine
CID 131668662

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide?
The IUPAC name of 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide (CID 114043161) is 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide.
What is the SMILES notation for 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide?
The canonical SMILES for 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide is Cc1nc(Cl)nc(NCCS(N)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide?
The InChIKey is BWOQOQZGHRCBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN5O4S/c1-4-5(13(14)15)6(12-7(8)11-4)10-2-3-18(9,16)17/h2-3H2,1H3,(H2,9,16,17)(H,10,11,12).
What are the key properties of 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide?
2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide has a molecular weight of 295.71 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide is sourced from PubChem (CID 114043161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).