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

C16H18F3N3O4S — CID 45381193

IUPAC(2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O4S/c1-9(23)10(2)26-14-13(16(17,18)19)8-20-15(22-14)21-11-4-6-12(7-5-11)27(3,24)25/h4-10,23H,1-3H3,(H,20,21,22)/t9-,10-/m1/s1
InChIKeyJLMIHNJHBAEFKC-NXEZZACHSA-N
MW405.40 g/mol
LogP2.79
Rot. Bonds6

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

(2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol (PubChem CID 45381193) has the molecular formula C16H18F3N3O4S and a molecular weight of 405.40 g/mol. Its IUPAC name is (2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
PubChem CID45381193
Molecular FormulaC16H18F3N3O4S
Molecular Weight405.40 g/mol
Exact Mass405.10
IUPAC Name(2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O4S/c1-9(23)10(2)26-14-13(16(17,18)19)8-20-15(22-14)21-11-4-6-12(7-5-11)27(3,24)25/h4-10,23H,1-3H3,(H,20,21,22)/t9-,10-/m1/s1
InChIKeyJLMIHNJHBAEFKC-NXEZZACHSA-N
XLogP2.79
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

Bay 10-00394
CID 45380979
Roniciclib
CID 71494949
CID 56941512
CID 56941512
1-Methylethyl 4-[[6-[[2-fluoro-4-(methylsulfonyl)phenyl]amino]-5-methyl-4-pyrimidinyl]oxy]-1-piperidinecarboxylate
CID 57399342
N,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 44532584
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
(2R,3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 45381192
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The IUPAC name of (2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol (CID 45381193) is (2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol.
What is the SMILES notation for (2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The canonical SMILES for (2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol is C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F.
What is the InChIKey of (2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The InChIKey is JLMIHNJHBAEFKC-NXEZZACHSA-N. The full InChI is InChI=1S/C16H18F3N3O4S/c1-9(23)10(2)26-14-13(16(17,18)19)8-20-15(22-14)21-11-4-6-12(7-5-11)27(3,24)25/h4-10,23H,1-3H3,(H,20,21,22)/t9-,10-/m1/s1.
What are the key properties of (2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
(2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol has a molecular weight of 405.40 g/mol, XLogP of 2.79, 6 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-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol is sourced from PubChem (CID 45381193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).