ethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine

C12H22N4S — CID 90766757

IUPACethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCC.CNc1cc(N2CCCC2)nc(SC)n1
InChIInChI=1S/C10H16N4S.C2H6/c1-11-8-7-9(13-10(12-8)15-2)14-5-3-4-6-14;1-2/h7H,3-6H2,1-2H3,(H,11,12,13);1-2H3
InChIKeyTWXLQVJDYVPHER-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.87
Rot. Bonds3

About ethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine

ethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine (PubChem CID 90766757) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is ethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound Nameethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine
PubChem CID90766757
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Nameethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCC.CNc1cc(N2CCCC2)nc(SC)n1
InChIInChI=1S/C10H16N4S.C2H6/c1-11-8-7-9(13-10(12-8)15-2)14-5-3-4-6-14;1-2/h7H,3-6H2,1-2H3,(H,11,12,13);1-2H3
InChIKeyTWXLQVJDYVPHER-UHFFFAOYSA-N
XLogP2.87
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine?
The IUPAC name of ethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine (CID 90766757) is ethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for ethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine?
The canonical SMILES for ethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine is CC.CNc1cc(N2CCCC2)nc(SC)n1.
What is the InChIKey of ethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine?
The InChIKey is TWXLQVJDYVPHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S.C2H6/c1-11-8-7-9(13-10(12-8)15-2)14-5-3-4-6-14;1-2/h7H,3-6H2,1-2H3,(H,11,12,13);1-2H3.
What are the key properties of ethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine?
ethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine has a molecular weight of 254.40 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 90766757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).