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

C17H20F3N3O4S — CID 45381194

IUPAC(3R)-2-methyl-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
SMILESC[C@@H](Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F)C(C)(C)O
InChIInChI=1S/C17H20F3N3O4S/c1-10(16(2,3)24)27-14-13(17(18,19)20)9-21-15(23-14)22-11-5-7-12(8-6-11)28(4,25)26/h5-10,24H,1-4H3,(H,21,22,23)/t10-/m1/s1
InChIKeyPAEDTQQTYBULPN-SNVBAGLBSA-N
MW419.43 g/mol
LogP3.18
Rot. Bonds6

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

(3R)-2-methyl-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol (PubChem CID 45381194) has the molecular formula C17H20F3N3O4S and a molecular weight of 419.43 g/mol. Its IUPAC name is (3R)-2-methyl-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol.

Molecular Properties

Compound Name(3R)-2-methyl-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
PubChem CID45381194
Molecular FormulaC17H20F3N3O4S
Molecular Weight419.43 g/mol
Exact Mass419.11
IUPAC Name(3R)-2-methyl-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
SMILESC[C@@H](Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F)C(C)(C)O
InChIInChI=1S/C17H20F3N3O4S/c1-10(16(2,3)24)27-14-13(17(18,19)20)9-21-15(23-14)22-11-5-7-12(8-6-11)28(4,25)26/h5-10,24H,1-4H3,(H,21,22,23)/t10-/m1/s1
InChIKeyPAEDTQQTYBULPN-SNVBAGLBSA-N
XLogP3.18
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-methyl-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The IUPAC name of (3R)-2-methyl-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol (CID 45381194) is (3R)-2-methyl-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol.
What is the SMILES notation for (3R)-2-methyl-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The canonical SMILES for (3R)-2-methyl-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol is C[C@@H](Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F)C(C)(C)O.
What is the InChIKey of (3R)-2-methyl-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The InChIKey is PAEDTQQTYBULPN-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H20F3N3O4S/c1-10(16(2,3)24)27-14-13(17(18,19)20)9-21-15(23-14)22-11-5-7-12(8-6-11)28(4,25)26/h5-10,24H,1-4H3,(H,21,22,23)/t10-/m1/s1.
What are the key properties of (3R)-2-methyl-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
(3R)-2-methyl-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol has a molecular weight of 419.43 g/mol, XLogP of 3.18, 6 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-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol is sourced from PubChem (CID 45381194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).