2-benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine

C15H19N3OS — CID 90681265

IUPAC2-benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine
SMILESCC(C)COc1cc(N)nc(SCc2ccccc2)n1
InChIInChI=1S/C15H19N3OS/c1-11(2)9-19-14-8-13(16)17-15(18-14)20-10-12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H2,16,17,18)
InChIKeyOIJKJZPCNCXNCF-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.39
Rot. Bonds6

About 2-benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine

2-benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine (PubChem CID 90681265) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine.

Molecular Properties

Compound Name2-benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine
PubChem CID90681265
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine
SMILESCC(C)COc1cc(N)nc(SCc2ccccc2)n1
InChIInChI=1S/C15H19N3OS/c1-11(2)9-19-14-8-13(16)17-15(18-14)20-10-12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H2,16,17,18)
InChIKeyOIJKJZPCNCXNCF-UHFFFAOYSA-N
XLogP3.39
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(benzylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide
CID 24768443
N-[6-(benzyloxy)-2-(propylsulfanyl)pyrimidin-4-yl]acetamide
CID 24768444
N-[6-(2-phenylethoxy)-2-(propylsulfanyl)pyrimidin-4-yl]acetamide
CID 24768450
N-[6-(1-phenylethoxy)-2-propylsulfanylpyrimidin-4-yl]acetamide
CID 139248507
N-[6-[(1S)-1-phenylethoxy]-2-propylsulfanylpyrimidin-4-yl]acetamide
CID 139248513
2-(3-Methoxybenzylthio)pyrimidine-4,6-diamine
CID 686956
6-(Benzyloxy)pyrimidine-2,4-diamine
CID 10130617
N-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide
CID 139248508
N-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide
CID 139248509
N-[6-[(1R)-1-phenylethoxy]-2-propylsulfanylpyrimidin-4-yl]acetamide
CID 139248510
N-[2-[(1R)-1-phenylethyl]sulfanyl-6-propoxypyrimidin-4-yl]acetamide
CID 139248511
N-[2-[(1S)-1-phenylethyl]sulfanyl-6-propoxypyrimidin-4-yl]acetamide
CID 139248514

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine?
The IUPAC name of 2-benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine (CID 90681265) is 2-benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine.
What is the SMILES notation for 2-benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine?
The canonical SMILES for 2-benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine is CC(C)COc1cc(N)nc(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine?
The InChIKey is OIJKJZPCNCXNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-11(2)9-19-14-8-13(16)17-15(18-14)20-10-12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine?
2-benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine has a molecular weight of 289.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine is sourced from PubChem (CID 90681265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).