3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide

C10H16F3N5O2S — CID 114564759

IUPAC3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide
SMILESCCNc1nc(NCCCS(N)(=O)=O)cc(C(F)(F)F)n1
InChIInChI=1S/C10H16F3N5O2S/c1-2-15-9-17-7(10(11,12)13)6-8(18-9)16-4-3-5-21(14,19)20/h6H,2-5H2,1H3,(H2,14,19,20)(H2,15,16,17,18)
InChIKeyABUKFHITPXQIFO-UHFFFAOYSA-N
MW327.33 g/mol
LogP1.02
Rot. Bonds7

About 3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide

3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide (PubChem CID 114564759) has the molecular formula C10H16F3N5O2S and a molecular weight of 327.33 g/mol. Its IUPAC name is 3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide
PubChem CID114564759
Molecular FormulaC10H16F3N5O2S
Molecular Weight327.33 g/mol
Exact Mass327.10
IUPAC Name3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide
SMILESCCNc1nc(NCCCS(N)(=O)=O)cc(C(F)(F)F)n1
InChIInChI=1S/C10H16F3N5O2S/c1-2-15-9-17-7(10(11,12)13)6-8(18-9)16-4-3-5-21(14,19)20/h6H,2-5H2,1H3,(H2,14,19,20)(H2,15,16,17,18)
InChIKeyABUKFHITPXQIFO-UHFFFAOYSA-N
XLogP1.02
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.02
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

3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylpropanamide
CID 106280556
N-methyl-2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonamide
CID 106343260
4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565866
2-N-ethyl-4-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565253
4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565870
2-N-ethyl-4-N-(2-thiophen-2-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563913
2-hydrazinyl-N-(4-methylpentyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114567205
2-N-methyl-4-N-(3-methylsulfinylpropyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565868
4-N-[3-(diethylamino)propyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563903
N-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106043678
N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 114564127
3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]amino]propane-1-sulfonamide
CID 80934884

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide?
The IUPAC name of 3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide (CID 114564759) is 3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide?
The canonical SMILES for 3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide is CCNc1nc(NCCCS(N)(=O)=O)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide?
The InChIKey is ABUKFHITPXQIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5O2S/c1-2-15-9-17-7(10(11,12)13)6-8(18-9)16-4-3-5-21(14,19)20/h6H,2-5H2,1H3,(H2,14,19,20)(H2,15,16,17,18).
What are the key properties of 3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide?
3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide has a molecular weight of 327.33 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide is sourced from PubChem (CID 114564759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).