N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]methanesulfonamide

C7H10ClFN4O2S — CID 79080716

IUPACN-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc(Cl)ncc1F
InChIInChI=1S/C7H10ClFN4O2S/c1-16(14,15)12-3-2-10-6-5(9)4-11-7(8)13-6/h4,12H,2-3H2,1H3,(H,10,11,13)
InChIKeyPPOJNZMYQDPBIW-UHFFFAOYSA-N
MW268.70 g/mol
LogP0.23
Rot. Bonds5

About N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]methanesulfonamide

N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]methanesulfonamide (PubChem CID 79080716) has the molecular formula C7H10ClFN4O2S and a molecular weight of 268.70 g/mol. Its IUPAC name is N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]methanesulfonamide
PubChem CID79080716
Molecular FormulaC7H10ClFN4O2S
Molecular Weight268.70 g/mol
Exact Mass268.02
IUPAC NameN-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc(Cl)ncc1F
InChIInChI=1S/C7H10ClFN4O2S/c1-16(14,15)12-3-2-10-6-5(9)4-11-7(8)13-6/h4,12H,2-3H2,1H3,(H,10,11,13)
InChIKeyPPOJNZMYQDPBIW-UHFFFAOYSA-N
XLogP0.23
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]methanesulfonamide (CID 79080716) is N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1nc(Cl)ncc1F.
What is the InChIKey of N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The InChIKey is PPOJNZMYQDPBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClFN4O2S/c1-16(14,15)12-3-2-10-6-5(9)4-11-7(8)13-6/h4,12H,2-3H2,1H3,(H,10,11,13).
What are the key properties of N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]methanesulfonamide?
N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]methanesulfonamide has a molecular weight of 268.70 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 79080716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).