(R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide

C18H23F2N3O2S — CID 90253352

IUPAC(R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@](C)(C[C@@H](O)c1cncnc1)c1ccc(F)cc1F
InChIInChI=1S/C18H23F2N3O2S/c1-17(2,3)26(25)23-18(4,14-6-5-13(19)7-15(14)20)8-16(24)12-9-21-11-22-10-12/h5-7,9-11,16,23-24H,8H2,1-4H3/t16-,18+,26-/m1/s1
InChIKeyIODFUVWKYNRXLK-NWJQHBQLSA-N
MW383.46 g/mol
LogP3.15
Rot. Bonds6

About (R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 90253352) has the molecular formula C18H23F2N3O2S and a molecular weight of 383.46 g/mol. Its IUPAC name is (R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID90253352
Molecular FormulaC18H23F2N3O2S
Molecular Weight383.46 g/mol
Exact Mass383.15
IUPAC Name(R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@](C)(C[C@@H](O)c1cncnc1)c1ccc(F)cc1F
InChIInChI=1S/C18H23F2N3O2S/c1-17(2,3)26(25)23-18(4,14-6-5-13(19)7-15(14)20)8-16(24)12-9-21-11-22-10-12/h5-7,9-11,16,23-24H,8H2,1-4H3/t16-,18+,26-/m1/s1
InChIKeyIODFUVWKYNRXLK-NWJQHBQLSA-N
XLogP3.15
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123791571
(1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride
CID 118513512
N-[2-(5-bromo-2-fluorophenyl)-4-fluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90375303
N-[(2R,4S)-2-(2,3-difluorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373007
(2,4-difluorophenyl)-pyrimidin-5-ylmethanol
CID 63084368
(R)-N-[(2S)-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123856021
N-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90238421
2-(2,4-difluorophenyl)propane-1,2-diol
CID 22107607
4-(tert-butylamino)-2-(2,4-difluorophenyl)butan-2-ol
CID 66001269
(S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide
CID 129130094
(R)-N-[(2S)-2-(2-fluorophenyl)pent-4-en-2-yl]-2-methylpropane-2-sulfinamide
CID 118399552
2-(2,4-difluorophenyl)-2-fluoro-N-methylpropan-1-amine
CID 105425208

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide (CID 90253352) is (R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@](C)(C[C@@H](O)c1cncnc1)c1ccc(F)cc1F.
What is the InChIKey of (R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is IODFUVWKYNRXLK-NWJQHBQLSA-N. The full InChI is InChI=1S/C18H23F2N3O2S/c1-17(2,3)26(25)23-18(4,14-6-5-13(19)7-15(14)20)8-16(24)12-9-21-11-22-10-12/h5-7,9-11,16,23-24H,8H2,1-4H3/t16-,18+,26-/m1/s1.
What are the key properties of (R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 383.46 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90253352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).