(3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol

C19H22F3N3O4S — CID 45381306

IUPAC(3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
SMILESC=CCS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H](C)C(C)(C)O)n2)cc1
InChIInChI=1S/C19H22F3N3O4S/c1-5-10-30(27,28)14-8-6-13(7-9-14)24-17-23-11-15(19(20,21)22)16(25-17)29-12(2)18(3,4)26/h5-9,11-12,26H,1,10H2,2-4H3,(H,23,24,25)/t12-/m1/s1
InChIKeyJCPZVGATKUQPOE-GFCCVEGCSA-N
MW445.46 g/mol
LogP3.74
Rot. Bonds8

About (3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol

(3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol (PubChem CID 45381306) has the molecular formula C19H22F3N3O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is (3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol.

Molecular Properties

Compound Name(3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
PubChem CID45381306
Molecular FormulaC19H22F3N3O4S
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Name(3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
SMILESC=CCS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H](C)C(C)(C)O)n2)cc1
InChIInChI=1S/C19H22F3N3O4S/c1-5-10-30(27,28)14-8-6-13(7-9-14)24-17-23-11-15(19(20,21)22)16(25-17)29-12(2)18(3,4)26/h5-9,11-12,26H,1,10H2,2-4H3,(H,23,24,25)/t12-/m1/s1
InChIKeyJCPZVGATKUQPOE-GFCCVEGCSA-N
XLogP3.74
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
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 (3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The IUPAC name of (3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol (CID 45381306) is (3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol.
What is the SMILES notation for (3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The canonical SMILES for (3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol is C=CCS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H](C)C(C)(C)O)n2)cc1.
What is the InChIKey of (3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The InChIKey is JCPZVGATKUQPOE-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22F3N3O4S/c1-5-10-30(27,28)14-8-6-13(7-9-14)24-17-23-11-15(19(20,21)22)16(25-17)29-12(2)18(3,4)26/h5-9,11-12,26H,1,10H2,2-4H3,(H,23,24,25)/t12-/m1/s1.
What are the key properties of (3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
(3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol has a molecular weight of 445.46 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-methyl-3-[2-(4-prop-2-enylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol is sourced from PubChem (CID 45381306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).