2-chloro-N-(3,3-dimethyl-1-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine

C11H17ClFN3S — CID 118112317

IUPAC2-chloro-N-(3,3-dimethyl-1-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine
SMILESCSCC(Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C11H17ClFN3S/c1-11(2,3)8(6-17-4)15-9-7(13)5-14-10(12)16-9/h5,8H,6H2,1-4H3,(H,14,15,16)
InChIKeySPMAUDSBFHMZDG-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.46
Rot. Bonds4

About 2-chloro-N-(3,3-dimethyl-1-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine

2-chloro-N-(3,3-dimethyl-1-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine (PubChem CID 118112317) has the molecular formula C11H17ClFN3S and a molecular weight of 277.80 g/mol. Its IUPAC name is 2-chloro-N-(3,3-dimethyl-1-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3,3-dimethyl-1-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine
PubChem CID118112317
Molecular FormulaC11H17ClFN3S
Molecular Weight277.80 g/mol
Exact Mass277.08
IUPAC Name2-chloro-N-(3,3-dimethyl-1-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine
SMILESCSCC(Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C11H17ClFN3S/c1-11(2,3)8(6-17-4)15-9-7(13)5-14-10(12)16-9/h5,8H,6H2,1-4H3,(H,14,15,16)
InChIKeySPMAUDSBFHMZDG-UHFFFAOYSA-N
XLogP3.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-fluoro-N-(propan-2-yl)pyrimidin-4-amine
CID 58336990
N~2~-[2-(cyclohexylthio)ethyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine
CID 72845303
4-(t-Butylamino)-2-chloro-5-fluoropyrimidine
CID 22121226
4-N-[(3R)-2,2-dimethylpentan-3-yl]-5-fluoropyrimidine-2,4-diamine
CID 58008581
4-N-(3,3-dimethylbutan-2-yl)-5-fluoropyrimidine-2,4-diamine
CID 58008601
4-N-[(2R)-3,3-dimethylbutan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 58008637
4-N-[(2S)-3,3-dimethylbutan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 58008706
4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-fluoropyrimidine-2,4-diamine
CID 58008788
4-N-[(2S)-3,3-dimethylbutan-2-yl]-5-fluoropyrimidine-2,4-diamine
CID 58008822
4-N-(2,2-dimethylpentan-3-yl)-5-fluoropyrimidine-2,4-diamine
CID 58008848
4-N-[(2R)-3,3-dimethylbutan-2-yl]-5-fluoropyrimidine-2,4-diamine
CID 58009080
4-N-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 58009090

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,3-dimethyl-1-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(3,3-dimethyl-1-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine (CID 118112317) is 2-chloro-N-(3,3-dimethyl-1-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(3,3-dimethyl-1-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(3,3-dimethyl-1-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine is CSCC(Nc1nc(Cl)ncc1F)C(C)(C)C.
What is the InChIKey of 2-chloro-N-(3,3-dimethyl-1-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine?
The InChIKey is SPMAUDSBFHMZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClFN3S/c1-11(2,3)8(6-17-4)15-9-7(13)5-14-10(12)16-9/h5,8H,6H2,1-4H3,(H,14,15,16).
What are the key properties of 2-chloro-N-(3,3-dimethyl-1-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine?
2-chloro-N-(3,3-dimethyl-1-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine has a molecular weight of 277.80 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,3-dimethyl-1-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 118112317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).