(R)-N-[(1S)-1-(4-iodophenyl)-3-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide

C19H26IN3O2S2 — CID 178061238

IUPAC(R)-N-[(1S)-1-(4-iodophenyl)-3-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(CC[C@H](N[S@](=O)C(C)(C)C)c2ccc(I)cc2)nc(SC)n1
InChIInChI=1S/C19H26IN3O2S2/c1-19(2,3)27(24)23-16(13-6-8-14(20)9-7-13)11-10-15-12-17(25-4)22-18(21-15)26-5/h6-9,12,16,23H,10-11H2,1-5H3/t16-,27+/m0/s1
InChIKeyKEKOGARBMRQREA-RKOGDMNLSA-N
MW519.47 g/mol
LogP4.54
Rot. Bonds8

About (R)-N-[(1S)-1-(4-iodophenyl)-3-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-1-(4-iodophenyl)-3-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide (PubChem CID 178061238) has the molecular formula C19H26IN3O2S2 and a molecular weight of 519.47 g/mol. Its IUPAC name is (R)-N-[(1S)-1-(4-iodophenyl)-3-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S)-1-(4-iodophenyl)-3-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide
PubChem CID178061238
Molecular FormulaC19H26IN3O2S2
Molecular Weight519.47 g/mol
Exact Mass519.05
IUPAC Name(R)-N-[(1S)-1-(4-iodophenyl)-3-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(CC[C@H](N[S@](=O)C(C)(C)C)c2ccc(I)cc2)nc(SC)n1
InChIInChI=1S/C19H26IN3O2S2/c1-19(2,3)27(24)23-16(13-6-8-14(20)9-7-13)11-10-15-12-17(25-4)22-18(21-15)26-5/h6-9,12,16,23H,10-11H2,1-5H3/t16-,27+/m0/s1
InChIKeyKEKOGARBMRQREA-RKOGDMNLSA-N
XLogP4.54
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide
CID 124640307
N-[(1S)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propyl]-2-methylpropane-2-sulfinamide
CID 140528978
4-ethyl-6-methoxy-2-methylsulfanylpyrimidine
CID 89008089
N-[(1S)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416899
methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 169493814
(R)-N-[(1R)-2-[2-(2-hydroxyethyl)phenyl]-1-(4-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 46845201
N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416892
ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128
(S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide
CID 90939981
N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide
CID 170337375
methyl 2-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)oxyacetate
CID 18619149
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 154643173

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-1-(4-iodophenyl)-3-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S)-1-(4-iodophenyl)-3-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide (CID 178061238) is (R)-N-[(1S)-1-(4-iodophenyl)-3-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S)-1-(4-iodophenyl)-3-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S)-1-(4-iodophenyl)-3-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide is COc1cc(CC[C@H](N[S@](=O)C(C)(C)C)c2ccc(I)cc2)nc(SC)n1.
What is the InChIKey of (R)-N-[(1S)-1-(4-iodophenyl)-3-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide?
The InChIKey is KEKOGARBMRQREA-RKOGDMNLSA-N. The full InChI is InChI=1S/C19H26IN3O2S2/c1-19(2,3)27(24)23-16(13-6-8-14(20)9-7-13)11-10-15-12-17(25-4)22-18(21-15)26-5/h6-9,12,16,23H,10-11H2,1-5H3/t16-,27+/m0/s1.
What are the key properties of (R)-N-[(1S)-1-(4-iodophenyl)-3-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S)-1-(4-iodophenyl)-3-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 519.47 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S)-1-(4-iodophenyl)-3-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 178061238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).