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

C11H17ClFN3S — CID 89401826

IUPAC2-chloro-N-(3,3-dimethyl-4-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine
SMILESCSCC(C)(C)C(C)Nc1nc(Cl)ncc1F
InChIInChI=1S/C11H17ClFN3S/c1-7(11(2,3)6-17-4)15-9-8(13)5-14-10(12)16-9/h5,7H,6H2,1-4H3,(H,14,15,16)
InChIKeyQBBMXZZAXKKYNR-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.46
Rot. Bonds5

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

2-chloro-N-(3,3-dimethyl-4-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine (PubChem CID 89401826) has the molecular formula C11H17ClFN3S and a molecular weight of 277.80 g/mol. Its IUPAC name is 2-chloro-N-(3,3-dimethyl-4-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3,3-dimethyl-4-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine
PubChem CID89401826
Molecular FormulaC11H17ClFN3S
Molecular Weight277.80 g/mol
Exact Mass277.08
IUPAC Name2-chloro-N-(3,3-dimethyl-4-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine
SMILESCSCC(C)(C)C(C)Nc1nc(Cl)ncc1F
InChIInChI=1S/C11H17ClFN3S/c1-7(11(2,3)6-17-4)15-9-8(13)5-14-10(12)16-9/h5,7H,6H2,1-4H3,(H,14,15,16)
InChIKeyQBBMXZZAXKKYNR-UHFFFAOYSA-N
XLogP3.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,3-dimethyl-4-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(3,3-dimethyl-4-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine (CID 89401826) is 2-chloro-N-(3,3-dimethyl-4-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(3,3-dimethyl-4-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(3,3-dimethyl-4-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine is CSCC(C)(C)C(C)Nc1nc(Cl)ncc1F.
What is the InChIKey of 2-chloro-N-(3,3-dimethyl-4-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine?
The InChIKey is QBBMXZZAXKKYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClFN3S/c1-7(11(2,3)6-17-4)15-9-8(13)5-14-10(12)16-9/h5,7H,6H2,1-4H3,(H,14,15,16).
What are the key properties of 2-chloro-N-(3,3-dimethyl-4-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine?
2-chloro-N-(3,3-dimethyl-4-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine has a molecular weight of 277.80 g/mol, XLogP of 3.46, 5 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-4-methylsulfanylbutan-2-yl)-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 89401826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).