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

C11H17ClFN3O3S — CID 86714750

IUPAC[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate
SMILESCC(C)(C)[C@@H](COS(C)(=O)=O)Nc1nc(Cl)ncc1F
InChIInChI=1S/C11H17ClFN3O3S/c1-11(2,3)8(6-19-20(4,17)18)15-9-7(13)5-14-10(12)16-9/h5,8H,6H2,1-4H3,(H,14,15,16)/t8-/m1/s1
InChIKeyBGUYNPATMDNWCR-MRVPVSSYSA-N
MW325.79 g/mol
LogP2.07
Rot. Bonds5

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

[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate (PubChem CID 86714750) has the molecular formula C11H17ClFN3O3S and a molecular weight of 325.79 g/mol. Its IUPAC name is [(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate
PubChem CID86714750
Molecular FormulaC11H17ClFN3O3S
Molecular Weight325.79 g/mol
Exact Mass325.07
IUPAC Name[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate
SMILESCC(C)(C)[C@@H](COS(C)(=O)=O)Nc1nc(Cl)ncc1F
InChIInChI=1S/C11H17ClFN3O3S/c1-11(2,3)8(6-19-20(4,17)18)15-9-7(13)5-14-10(12)16-9/h5,8H,6H2,1-4H3,(H,14,15,16)/t8-/m1/s1
InChIKeyBGUYNPATMDNWCR-MRVPVSSYSA-N
XLogP2.07
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol
CID 79247137
(S)-2-((2-chloro-5-fluoropyrimidin-4-yl)amino)-3,3-dimethylbutan-1-ol
CID 86714732
(S)-S-2-(2-chloro-5-fluoropyrimidin-4-ylamino)-3,3-dimethylbutyl ethanethioate
CID 86714751
(S)-2-(2-chloro-5-fluoropyrimidin-4-ylamino)-3,3-dimethylbutane-1-thiol
CID 86714752
(S)-2-chloro-N-(3,3-dimethyl-1-(methylsulfonyl)butan-2-yl)-5-fluoropyrimidin-4-amine
CID 86714754
[(2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate
CID 89401881
[2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate
CID 89401882
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol
CID 89402078
2-chloro-N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-5-fluoropyrimidin-4-amine
CID 89402082
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol
CID 118112326
S-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate
CID 123879194
[3-[(2,5-Dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate
CID 137408010

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate?
The IUPAC name of [(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate (CID 86714750) is [(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate?
The canonical SMILES for [(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate is CC(C)(C)[C@@H](COS(C)(=O)=O)Nc1nc(Cl)ncc1F.
What is the InChIKey of [(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate?
The InChIKey is BGUYNPATMDNWCR-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H17ClFN3O3S/c1-11(2,3)8(6-19-20(4,17)18)15-9-7(13)5-14-10(12)16-9/h5,8H,6H2,1-4H3,(H,14,15,16)/t8-/m1/s1.
What are the key properties of [(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate?
[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate has a molecular weight of 325.79 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate is sourced from PubChem (CID 86714750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).