3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide

C9H16FN5O2S — CID 80818913

IUPAC3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide
SMILESCCNc1ncc(F)c(NCCCS(N)(=O)=O)n1
InChIInChI=1S/C9H16FN5O2S/c1-2-12-9-14-6-7(10)8(15-9)13-4-3-5-18(11,16)17/h6H,2-5H2,1H3,(H2,11,16,17)(H2,12,13,14,15)
InChIKeyXIMSSAXFCDAEIX-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.14
Rot. Bonds7

About 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide

3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide (PubChem CID 80818913) has the molecular formula C9H16FN5O2S and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide
PubChem CID80818913
Molecular FormulaC9H16FN5O2S
Molecular Weight277.32 g/mol
Exact Mass277.10
IUPAC Name3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide
SMILESCCNc1ncc(F)c(NCCCS(N)(=O)=O)n1
InChIInChI=1S/C9H16FN5O2S/c1-2-12-9-14-6-7(10)8(15-9)13-4-3-5-18(11,16)17/h6H,2-5H2,1H3,(H2,11,16,17)(H2,12,13,14,15)
InChIKeyXIMSSAXFCDAEIX-UHFFFAOYSA-N
XLogP0.14
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-N-ethyl-4-N-(3-methylsulfonylpropyl)pyrimidine-2,4-diamine
CID 80811591
2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787091
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanesulfonamide
CID 79080717
4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 103466679
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80771875
4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80794799
5-fluoro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine
CID 113336792
5-fluoro-4-N-(3-methoxypropyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773233
3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide
CID 106997682
4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80777373
3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide
CID 114564759
2-N-ethyl-5-fluoro-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 80771381

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide?
The IUPAC name of 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide (CID 80818913) is 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide?
The canonical SMILES for 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide is CCNc1ncc(F)c(NCCCS(N)(=O)=O)n1.
What is the InChIKey of 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide?
The InChIKey is XIMSSAXFCDAEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN5O2S/c1-2-12-9-14-6-7(10)8(15-9)13-4-3-5-18(11,16)17/h6H,2-5H2,1H3,(H2,11,16,17)(H2,12,13,14,15).
What are the key properties of 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide?
3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide has a molecular weight of 277.32 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide is sourced from PubChem (CID 80818913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).