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

C16H25ClFN3O4S — CID 86714776

IUPACtert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C16H25ClFN3O4S/c1-15(2,3)11(20-13-10(18)7-19-14(17)21-13)8-26(23,24)9-12(22)25-16(4,5)6/h7,11H,8-9H2,1-6H3,(H,19,20,21)/t11-/m1/s1
InChIKeyQMAWDAQHDVAMPY-LLVKDONJSA-N
MW409.91 g/mol
LogP2.85
Rot. Bonds6

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

tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate (PubChem CID 86714776) has the molecular formula C16H25ClFN3O4S and a molecular weight of 409.91 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate
PubChem CID86714776
Molecular FormulaC16H25ClFN3O4S
Molecular Weight409.91 g/mol
Exact Mass409.12
IUPAC Nametert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C16H25ClFN3O4S/c1-15(2,3)11(20-13-10(18)7-19-14(17)21-13)8-26(23,24)9-12(22)25-16(4,5)6/h7,11H,8-9H2,1-6H3,(H,19,20,21)/t11-/m1/s1
InChIKeyQMAWDAQHDVAMPY-LLVKDONJSA-N
XLogP2.85
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(methylsulfonyl)butan-2-yl)-5-fluoropyrimidin-4-amine
CID 86714754
(S)-tert-Butyl 2-(2-(2-chloro-5-fluoropyrimidin-4-ylamino)-3,3-dimethyl-butylthio)ethanoate
CID 86714775
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-[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
Tert-butyl 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinylacetate
CID 123328150
S-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate
CID 123879194

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate?
The IUPAC name of tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate (CID 86714776) is tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate?
The canonical SMILES for tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate is CC(C)(C)OC(=O)CS(=O)(=O)C[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]sulfonylacetate?
The InChIKey is QMAWDAQHDVAMPY-LLVKDONJSA-N. The full InChI is InChI=1S/C16H25ClFN3O4S/c1-15(2,3)11(20-13-10(18)7-19-14(17)21-13)8-26(23,24)9-12(22)25-16(4,5)6/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]sulfonylacetate?
tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate has a molecular weight of 409.91 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]sulfonylacetate is sourced from PubChem (CID 86714776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).