6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine

C16H21N3O2S — CID 53499530

IUPAC6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine
SMILESCc1cc(NCc2ccc(S(C)(=O)=O)cc2)nc(C(C)C)n1
InChIInChI=1S/C16H21N3O2S/c1-11(2)16-18-12(3)9-15(19-16)17-10-13-5-7-14(8-6-13)22(4,20)21/h5-9,11H,10H2,1-4H3,(H,17,18,19)
InChIKeyXMDZYLHJVRTJSH-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.92
Rot. Bonds5

About 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine

6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine (PubChem CID 53499530) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine
PubChem CID53499530
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine
SMILESCc1cc(NCc2ccc(S(C)(=O)=O)cc2)nc(C(C)C)n1
InChIInChI=1S/C16H21N3O2S/c1-11(2)16-18-12(3)9-15(19-16)17-10-13-5-7-14(8-6-13)22(4,20)21/h5-9,11H,10H2,1-4H3,(H,17,18,19)
InChIKeyXMDZYLHJVRTJSH-UHFFFAOYSA-N
XLogP2.92
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine (CID 53499530) is 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine is Cc1cc(NCc2ccc(S(C)(=O)=O)cc2)nc(C(C)C)n1.
What is the InChIKey of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is XMDZYLHJVRTJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11(2)16-18-12(3)9-15(19-16)17-10-13-5-7-14(8-6-13)22(4,20)21/h5-9,11H,10H2,1-4H3,(H,17,18,19).
What are the key properties of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine?
6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 319.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 53499530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).