3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol

C17H22F3N5O2S — CID 123723559

IUPAC3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
SMILESCC=S(N)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC(C)C(C)O)n2)cc1
InChIInChI=1S/C17H22F3N5O2S/c1-4-28(21,27)13-7-5-12(6-8-13)24-16-22-9-14(17(18,19)20)15(25-16)23-10(2)11(3)26/h4-11,26H,1-3H3,(H2,21,27)(H2,22,23,24,25)
InChIKeyCMYDYLDISSCCFF-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.76
Rot. Bonds6

About 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol

3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol (PubChem CID 123723559) has the molecular formula C17H22F3N5O2S and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol.

Molecular Properties

Compound Name3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
PubChem CID123723559
Molecular FormulaC17H22F3N5O2S
Molecular Weight417.46 g/mol
Exact Mass417.14
IUPAC Name3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
SMILESCC=S(N)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC(C)C(C)O)n2)cc1
InChIInChI=1S/C17H22F3N5O2S/c1-4-28(21,27)13-7-5-12(6-8-13)24-16-22-9-14(17(18,19)20)15(25-16)23-10(2)11(3)26/h4-11,26H,1-3H3,(H2,21,27)(H2,22,23,24,25)
InChIKeyCMYDYLDISSCCFF-UHFFFAOYSA-N
XLogP2.76
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 123663133
3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol
CID 91305721
1,1,1-trifluoro-N-[[4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-methylidene-λ4-sulfanyl]methanesulfonamide
CID 91138653
(2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674078
(2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 45381193
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71732381
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
3-[2-[4-(cyclopropylsulfonimidoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 75114219
4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 164626218
1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea
CID 24856571
(2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59764095
2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 88853945

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol?
The IUPAC name of 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol (CID 123723559) is 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol.
What is the SMILES notation for 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol?
The canonical SMILES for 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol is CC=S(N)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC(C)C(C)O)n2)cc1.
What is the InChIKey of 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol?
The InChIKey is CMYDYLDISSCCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O2S/c1-4-28(21,27)13-7-5-12(6-8-13)24-16-22-9-14(17(18,19)20)15(25-16)23-10(2)11(3)26/h4-11,26H,1-3H3,(H2,21,27)(H2,22,23,24,25).
What are the key properties of 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol?
3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol has a molecular weight of 417.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol is sourced from PubChem (CID 123723559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).