1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylphenyl]ethanone

C17H21N3OS — CID 10686834

IUPAC1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylphenyl]ethanone
SMILESCCN(c1nc(C)cc(C)n1)c1ccc(C(C)=O)cc1SC
InChIInChI=1S/C17H21N3OS/c1-6-20(17-18-11(2)9-12(3)19-17)15-8-7-14(13(4)21)10-16(15)22-5/h7-10H,6H2,1-5H3
InChIKeyJQFDDHMCJFUXTP-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.18
Rot. Bonds5

About 1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylphenyl]ethanone

1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylphenyl]ethanone (PubChem CID 10686834) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylphenyl]ethanone
PubChem CID10686834
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylphenyl]ethanone
SMILESCCN(c1nc(C)cc(C)n1)c1ccc(C(C)=O)cc1SC
InChIInChI=1S/C17H21N3OS/c1-6-20(17-18-11(2)9-12(3)19-17)15-8-7-14(13(4)21)10-16(15)22-5/h7-10H,6H2,1-5H3
InChIKeyJQFDDHMCJFUXTP-UHFFFAOYSA-N
XLogP4.18
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylphenyl]ethanone?
The IUPAC name of 1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylphenyl]ethanone (CID 10686834) is 1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylphenyl]ethanone is CCN(c1nc(C)cc(C)n1)c1ccc(C(C)=O)cc1SC.
What is the InChIKey of 1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylphenyl]ethanone?
The InChIKey is JQFDDHMCJFUXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-6-20(17-18-11(2)9-12(3)19-17)15-8-7-14(13(4)21)10-16(15)22-5/h7-10H,6H2,1-5H3.
What are the key properties of 1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylphenyl]ethanone?
1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylphenyl]ethanone has a molecular weight of 315.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylphenyl]ethanone is sourced from PubChem (CID 10686834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).