2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide

C9H13ClN4O3S — CID 114175883

IUPAC2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1ncnc(Cl)c1C=O
InChIInChI=1S/C9H13ClN4O3S/c1-2-14-18(16,17)4-3-11-9-7(5-15)8(10)12-6-13-9/h5-6,14H,2-4H2,1H3,(H,11,12,13)
InChIKeyTYCRRPUIHQCXEU-UHFFFAOYSA-N
MW292.75 g/mol
LogP0.29
Rot. Bonds7

About 2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide

2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide (PubChem CID 114175883) has the molecular formula C9H13ClN4O3S and a molecular weight of 292.75 g/mol. Its IUPAC name is 2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide.

Molecular Properties

Compound Name2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide
PubChem CID114175883
Molecular FormulaC9H13ClN4O3S
Molecular Weight292.75 g/mol
Exact Mass292.04
IUPAC Name2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1ncnc(Cl)c1C=O
InChIInChI=1S/C9H13ClN4O3S/c1-2-14-18(16,17)4-3-11-9-7(5-15)8(10)12-6-13-9/h5-6,14H,2-4H2,1H3,(H,11,12,13)
InChIKeyTYCRRPUIHQCXEU-UHFFFAOYSA-N
XLogP0.29
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide?
The IUPAC name of 2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide (CID 114175883) is 2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide.
What is the SMILES notation for 2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide?
The canonical SMILES for 2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide is CCNS(=O)(=O)CCNc1ncnc(Cl)c1C=O.
What is the InChIKey of 2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide?
The InChIKey is TYCRRPUIHQCXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O3S/c1-2-14-18(16,17)4-3-11-9-7(5-15)8(10)12-6-13-9/h5-6,14H,2-4H2,1H3,(H,11,12,13).
What are the key properties of 2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide?
2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide has a molecular weight of 292.75 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide is sourced from PubChem (CID 114175883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).