3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide

C21H24N6OS — CID 58238249

IUPAC3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCSc1nccc(-c2cc(-c3cccc(C(=O)NCCN(C)C)c3)cnc2N)n1
InChIInChI=1S/C21H24N6OS/c1-27(2)10-9-23-20(28)15-6-4-5-14(11-15)16-12-17(19(22)25-13-16)18-7-8-24-21(26-18)29-3/h4-8,11-13H,9-10H2,1-3H3,(H2,22,25)(H,23,28)
InChIKeyDKFASQNKPUJHJJ-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.80
Rot. Bonds7

About 3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide

3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 58238249) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID58238249
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCSc1nccc(-c2cc(-c3cccc(C(=O)NCCN(C)C)c3)cnc2N)n1
InChIInChI=1S/C21H24N6OS/c1-27(2)10-9-23-20(28)15-6-4-5-14(11-15)16-12-17(19(22)25-13-16)18-7-8-24-21(26-18)29-3/h4-8,11-13H,9-10H2,1-3H3,(H2,22,25)(H,23,28)
InChIKeyDKFASQNKPUJHJJ-UHFFFAOYSA-N
XLogP2.80
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 58238249) is 3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide is CSc1nccc(-c2cc(-c3cccc(C(=O)NCCN(C)C)c3)cnc2N)n1.
What is the InChIKey of 3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is DKFASQNKPUJHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-27(2)10-9-23-20(28)15-6-4-5-14(11-15)16-12-17(19(22)25-13-16)18-7-8-24-21(26-18)29-3/h4-8,11-13H,9-10H2,1-3H3,(H2,22,25)(H,23,28).
What are the key properties of 3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide?
3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 408.53 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 58238249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).