6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine

C12H20ClN3S — CID 80545306

IUPAC6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(N(C)C(C)C(C)(C)C)n1
InChIInChI=1S/C12H20ClN3S/c1-8(12(2,3)4)16(5)10-7-9(13)14-11(15-10)17-6/h7-8H,1-6H3
InChIKeyKAVFOXBZXMHDNE-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.72
Rot. Bonds3

About 6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine

6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80545306) has the molecular formula C12H20ClN3S and a molecular weight of 273.83 g/mol. Its IUPAC name is 6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID80545306
Molecular FormulaC12H20ClN3S
Molecular Weight273.83 g/mol
Exact Mass273.11
IUPAC Name6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(N(C)C(C)C(C)(C)C)n1
InChIInChI=1S/C12H20ClN3S/c1-8(12(2,3)4)16(5)10-7-9(13)14-11(15-10)17-6/h7-8H,1-6H3
InChIKeyKAVFOXBZXMHDNE-UHFFFAOYSA-N
XLogP3.72
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine (CID 80545306) is 6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine is CSc1nc(Cl)cc(N(C)C(C)C(C)(C)C)n1.
What is the InChIKey of 6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is KAVFOXBZXMHDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3S/c1-8(12(2,3)4)16(5)10-7-9(13)14-11(15-10)17-6/h7-8H,1-6H3.
What are the key properties of 6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine?
6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 273.83 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80545306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).