N-[[2-(cyclohexylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]propan-2-amine

C16H27N3S — CID 65144269

IUPACN-[[2-(cyclohexylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]propan-2-amine
SMILESCc1cc(CNC(C)C)nc(CSC2CCCCC2)n1
InChIInChI=1S/C16H27N3S/c1-12(2)17-10-14-9-13(3)18-16(19-14)11-20-15-7-5-4-6-8-15/h9,12,15,17H,4-8,10-11H2,1-3H3
InChIKeyMKVZNGRJIZFYFD-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.85
Rot. Bonds6

About N-[[2-(cyclohexylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]propan-2-amine

N-[[2-(cyclohexylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]propan-2-amine (PubChem CID 65144269) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is N-[[2-(cyclohexylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(cyclohexylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]propan-2-amine
PubChem CID65144269
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC NameN-[[2-(cyclohexylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]propan-2-amine
SMILESCc1cc(CNC(C)C)nc(CSC2CCCCC2)n1
InChIInChI=1S/C16H27N3S/c1-12(2)17-10-14-9-13(3)18-16(19-14)11-20-15-7-5-4-6-8-15/h9,12,15,17H,4-8,10-11H2,1-3H3
InChIKeyMKVZNGRJIZFYFD-UHFFFAOYSA-N
XLogP3.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclohexylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(cyclohexylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]propan-2-amine (CID 65144269) is N-[[2-(cyclohexylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(cyclohexylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(cyclohexylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]propan-2-amine is Cc1cc(CNC(C)C)nc(CSC2CCCCC2)n1.
What is the InChIKey of N-[[2-(cyclohexylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]propan-2-amine?
The InChIKey is MKVZNGRJIZFYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-12(2)17-10-14-9-13(3)18-16(19-14)11-20-15-7-5-4-6-8-15/h9,12,15,17H,4-8,10-11H2,1-3H3.
What are the key properties of N-[[2-(cyclohexylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]propan-2-amine?
N-[[2-(cyclohexylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]propan-2-amine has a molecular weight of 293.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclohexylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 65144269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).