N-methyl-1-[5-(2-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine

C16H21N3OS — CID 63647364

IUPACN-methyl-1-[5-(2-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine
SMILESCNCc1nc(C(C)C)ncc1Oc1ccccc1SC
InChIInChI=1S/C16H21N3OS/c1-11(2)16-18-10-14(12(19-16)9-17-3)20-13-7-5-6-8-15(13)21-4/h5-8,10-11,17H,9H2,1-4H3
InChIKeyAHEVXQWKFRKUIM-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.83
Rot. Bonds6

About N-methyl-1-[5-(2-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine

N-methyl-1-[5-(2-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine (PubChem CID 63647364) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-methyl-1-[5-(2-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-(2-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine
PubChem CID63647364
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-methyl-1-[5-(2-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine
SMILESCNCc1nc(C(C)C)ncc1Oc1ccccc1SC
InChIInChI=1S/C16H21N3OS/c1-11(2)16-18-10-14(12(19-16)9-17-3)20-13-7-5-6-8-15(13)21-4/h5-8,10-11,17H,9H2,1-4H3
InChIKeyAHEVXQWKFRKUIM-UHFFFAOYSA-N
XLogP3.83
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-(2-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine?
The IUPAC name of N-methyl-1-[5-(2-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine (CID 63647364) is N-methyl-1-[5-(2-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine.
What is the SMILES notation for N-methyl-1-[5-(2-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine?
The canonical SMILES for N-methyl-1-[5-(2-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine is CNCc1nc(C(C)C)ncc1Oc1ccccc1SC.
What is the InChIKey of N-methyl-1-[5-(2-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine?
The InChIKey is AHEVXQWKFRKUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11(2)16-18-10-14(12(19-16)9-17-3)20-13-7-5-6-8-15(13)21-4/h5-8,10-11,17H,9H2,1-4H3.
What are the key properties of N-methyl-1-[5-(2-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine?
N-methyl-1-[5-(2-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine has a molecular weight of 303.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-(2-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine is sourced from PubChem (CID 63647364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).