(2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol

C18H20F3N3O4S — CID 45381192

IUPAC(2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)C3CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N3O4S/c1-10(25)11(2)28-16-15(18(19,20)21)9-22-17(24-16)23-12-3-5-13(6-4-12)29(26,27)14-7-8-14/h3-6,9-11,14,25H,7-8H2,1-2H3,(H,22,23,24)/t10-,11-/m1/s1
InChIKeyBAOWDLOLYGOWOE-GHMZBOCLSA-N
MW431.44 g/mol
LogP3.32
Rot. Bonds7

About (2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol

(2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol (PubChem CID 45381192) has the molecular formula C18H20F3N3O4S and a molecular weight of 431.44 g/mol. Its IUPAC name is (2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
PubChem CID45381192
Molecular FormulaC18H20F3N3O4S
Molecular Weight431.44 g/mol
Exact Mass431.11
IUPAC Name(2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)C3CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N3O4S/c1-10(25)11(2)28-16-15(18(19,20)21)9-22-17(24-16)23-12-3-5-13(6-4-12)29(26,27)14-7-8-14/h3-6,9-11,14,25H,7-8H2,1-2H3,(H,22,23,24)/t10-,11-/m1/s1
InChIKeyBAOWDLOLYGOWOE-GHMZBOCLSA-N
XLogP3.32
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bay 10-00394
CID 45380979
Roniciclib
CID 71494949
(2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 45381193
CID 56941512
CID 56941512
4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide
CID 122185736
(2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 162649190
(3R)-2-methyl-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 45381194
(3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol
CID 45381195
(2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 45381303
(2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 45381304
(2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 45381305
(3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 45381306

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The IUPAC name of (2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol (CID 45381192) is (2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol.
What is the SMILES notation for (2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The canonical SMILES for (2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol is C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)C3CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of (2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The InChIKey is BAOWDLOLYGOWOE-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H20F3N3O4S/c1-10(25)11(2)28-16-15(18(19,20)21)9-22-17(24-16)23-12-3-5-13(6-4-12)29(26,27)14-7-8-14/h3-6,9-11,14,25H,7-8H2,1-2H3,(H,22,23,24)/t10-,11-/m1/s1.
What are the key properties of (2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
(2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol has a molecular weight of 431.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol is sourced from PubChem (CID 45381192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).