N-[[2-(4-ethylsulfanylphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine

C17H21N3S — CID 106849764

IUPACN-[[2-(4-ethylsulfanylphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine
SMILESCCSc1ccc(-c2nc(C)cc(CNC3CC3)n2)cc1
InChIInChI=1S/C17H21N3S/c1-3-21-16-8-4-13(5-9-16)17-19-12(2)10-15(20-17)11-18-14-6-7-14/h4-5,8-10,14,18H,3,6-7,11H2,1-2H3
InChIKeyGMLAYUZIVSTYAY-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.82
Rot. Bonds6

About N-[[2-(4-ethylsulfanylphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine

N-[[2-(4-ethylsulfanylphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine (PubChem CID 106849764) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[[2-(4-ethylsulfanylphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(4-ethylsulfanylphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine
PubChem CID106849764
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC NameN-[[2-(4-ethylsulfanylphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine
SMILESCCSc1ccc(-c2nc(C)cc(CNC3CC3)n2)cc1
InChIInChI=1S/C17H21N3S/c1-3-21-16-8-4-13(5-9-16)17-19-12(2)10-15(20-17)11-18-14-6-7-14/h4-5,8-10,14,18H,3,6-7,11H2,1-2H3
InChIKeyGMLAYUZIVSTYAY-UHFFFAOYSA-N
XLogP3.82
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-ethylsulfanylphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(4-ethylsulfanylphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine (CID 106849764) is N-[[2-(4-ethylsulfanylphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(4-ethylsulfanylphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(4-ethylsulfanylphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine is CCSc1ccc(-c2nc(C)cc(CNC3CC3)n2)cc1.
What is the InChIKey of N-[[2-(4-ethylsulfanylphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine?
The InChIKey is GMLAYUZIVSTYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-3-21-16-8-4-13(5-9-16)17-19-12(2)10-15(20-17)11-18-14-6-7-14/h4-5,8-10,14,18H,3,6-7,11H2,1-2H3.
What are the key properties of N-[[2-(4-ethylsulfanylphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine?
N-[[2-(4-ethylsulfanylphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine has a molecular weight of 299.44 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-ethylsulfanylphenyl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 106849764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).