tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate

C16H25ClFN3O2S — CID 86714775

IUPACtert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C16H25ClFN3O2S/c1-15(2,3)11(8-24-9-12(22)23-16(4,5)6)20-13-10(18)7-19-14(17)21-13/h7,11H,8-9H2,1-6H3,(H,19,20,21)/t11-/m1/s1
InChIKeyDKEWUWCGBLJIKA-LLVKDONJSA-N
MW377.91 g/mol
LogP4.17
Rot. Bonds6

About tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate

tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate (PubChem CID 86714775) has the molecular formula C16H25ClFN3O2S and a molecular weight of 377.91 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate
PubChem CID86714775
Molecular FormulaC16H25ClFN3O2S
Molecular Weight377.91 g/mol
Exact Mass377.13
IUPAC Nametert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C16H25ClFN3O2S/c1-15(2,3)11(8-24-9-12(22)23-16(4,5)6)20-13-10(18)7-19-14(17)21-13/h7,11H,8-9H2,1-6H3,(H,19,20,21)/t11-/m1/s1
InChIKeyDKEWUWCGBLJIKA-LLVKDONJSA-N
XLogP4.17
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate with MolForge

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Related Compounds

(S)-S-2-(2-chloro-5-fluoropyrimidin-4-ylamino)-3,3-dimethylbutyl ethanethioate
CID 86714751
(S)-2-chloro-N-(3,3-dimethyl-1-(methylthio)butan-2-yl)-5-fluoropyrimidin-4-amine
CID 86714753
(S)-2-chloro-N-(3,3-dimethyl-1-(methylsulfonyl)butan-2-yl)-5-fluoropyrimidin-4-amine
CID 86714754
(S)-tert-Butyl 2-(2-(2-chloro-5-fluoropyrimidin-4-ylamino)-3,3-dimethylbutyl-sulfonyl)ethanoate
CID 86714776
2-[(S)-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl]-3,3-dimethylbutanoic acid
CID 86714780
2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid
CID 89401792
2-[(2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid
CID 89401793
2-chloro-N-(3,3-dimethyl-4-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine
CID 89401826
2-[2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetic acid
CID 89401957
2-[2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetic acid
CID 89402011
2-chloro-N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-5-fluoropyrimidin-4-amine
CID 89402082
tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinylacetate
CID 89404532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate (CID 86714775) is tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate is CC(C)(C)OC(=O)CSC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate?
The InChIKey is DKEWUWCGBLJIKA-LLVKDONJSA-N. The full InChI is InChI=1S/C16H25ClFN3O2S/c1-15(2,3)11(8-24-9-12(22)23-16(4,5)6)20-13-10(18)7-19-14(17)21-13/h7,11H,8-9H2,1-6H3,(H,19,20,21)/t11-/m1/s1.
What are the key properties of tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate?
tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate has a molecular weight of 377.91 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate is sourced from PubChem (CID 86714775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).