1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine

C16H21N3S — CID 64650599

IUPAC1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine
SMILESCCNC(CSc1ncccn1)c1ccc(C)c(C)c1
InChIInChI=1S/C16H21N3S/c1-4-17-15(11-20-16-18-8-5-9-19-16)14-7-6-12(2)13(3)10-14/h5-10,15,17H,4,11H2,1-3H3
InChIKeyQLSYAOQOGMTMKK-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.54
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine

1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine (PubChem CID 64650599) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine
PubChem CID64650599
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine
SMILESCCNC(CSc1ncccn1)c1ccc(C)c(C)c1
InChIInChI=1S/C16H21N3S/c1-4-17-15(11-20-16-18-8-5-9-19-16)14-7-6-12(2)13(3)10-14/h5-10,15,17H,4,11H2,1-3H3
InChIKeyQLSYAOQOGMTMKK-UHFFFAOYSA-N
XLogP3.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
CID 64626397
N-ethyl-1-(3-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanamine
CID 64650219
1-(3,4-dimethylphenyl)-2-pyrimidin-2-ylsulfanylethanamine
CID 64647669
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64629426
2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64611504
1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine
CID 107762984
3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol
CID 66105437
N-[1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethyl]propan-1-amine
CID 64649429
2-cyclohexylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64634423
1-(3,4-dimethylphenyl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 43487984
N-[(3,4-dimethylphenyl)-(2-methyl-3-pyridinyl)methyl]ethanamine
CID 105140352
1-(3,4-dimethylphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 43488017

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine (CID 64650599) is 1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine is CCNC(CSc1ncccn1)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine?
The InChIKey is QLSYAOQOGMTMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-4-17-15(11-20-16-18-8-5-9-19-16)14-7-6-12(2)13(3)10-14/h5-10,15,17H,4,11H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine?
1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine has a molecular weight of 287.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine is sourced from PubChem (CID 64650599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).