2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine

C11H17ClFN3O2S — CID 86714754

IUPAC2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine
SMILESCC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F
InChIInChI=1S/C11H17ClFN3O2S/c1-11(2,3)8(6-19(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
InChIKeyLLXFXTYIUJKMBA-MRVPVSSYSA-N
MW309.79 g/mol
LogP2.14
Rot. Bonds4

About 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine

2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine (PubChem CID 86714754) has the molecular formula C11H17ClFN3O2S and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine
PubChem CID86714754
Molecular FormulaC11H17ClFN3O2S
Molecular Weight309.79 g/mol
Exact Mass309.07
IUPAC Name2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine
SMILESCC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F
InChIInChI=1S/C11H17ClFN3O2S/c1-11(2,3)8(6-19(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
InChIKeyLLXFXTYIUJKMBA-MRVPVSSYSA-N
XLogP2.14
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N~2~-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine
CID 50955867
5-methyl-N-(3-methylsulfonylpropyl)pyrimidin-2-amine
CID 63208027
N-[3-[[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]amino]propyl]ethanesulfonamide
CID 132312827
N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine
CID 164634267
2-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 164640661
(S)-2-(2-chloro-5-fluoropyrimidin-4-ylamino)-3,3-dimethylbutyl methanesulfonate
CID 86714750
(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-(methylthio)butan-2-yl)-5-fluoropyrimidin-4-amine
CID 86714753
(S)-tert-Butyl 2-(2-(2-chloro-5-fluoropyrimidin-4-ylamino)-3,3-dimethyl-butylthio)ethanoate
CID 86714775
(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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine (CID 86714754) is 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine is CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F.
What is the InChIKey of 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine?
The InChIKey is LLXFXTYIUJKMBA-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H17ClFN3O2S/c1-11(2,3)8(6-19(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 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine?
2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine has a molecular weight of 309.79 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 86714754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).