2-benzylsulfanyl-6-phenylmethoxypyrimidin-4-amine

C18H17N3OS — CID 90681267

IUPAC2-benzylsulfanyl-6-phenylmethoxypyrimidin-4-amine
SMILESNc1cc(OCc2ccccc2)nc(SCc2ccccc2)n1
InChIInChI=1S/C18H17N3OS/c19-16-11-17(22-12-14-7-3-1-4-8-14)21-18(20-16)23-13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20,21)
InChIKeyJSOVQNMMVJUMMZ-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.93
Rot. Bonds6

About 2-benzylsulfanyl-6-phenylmethoxypyrimidin-4-amine

2-benzylsulfanyl-6-phenylmethoxypyrimidin-4-amine (PubChem CID 90681267) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-phenylmethoxypyrimidin-4-amine.

Molecular Properties

Compound Name2-benzylsulfanyl-6-phenylmethoxypyrimidin-4-amine
PubChem CID90681267
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name2-benzylsulfanyl-6-phenylmethoxypyrimidin-4-amine
SMILESNc1cc(OCc2ccccc2)nc(SCc2ccccc2)n1
InChIInChI=1S/C18H17N3OS/c19-16-11-17(22-12-14-7-3-1-4-8-14)21-18(20-16)23-13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20,21)
InChIKeyJSOVQNMMVJUMMZ-UHFFFAOYSA-N
XLogP3.93
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,6-Diphenethoxypyrimidin-2-ylthio)hexanoic acid
CID 25179907
N-[2-(benzylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide
CID 24768443
N-[6-(benzyloxy)-2-(propylsulfanyl)pyrimidin-4-yl]acetamide
CID 24768444
N-{6-[(2-chlorophenyl)methoxy]-2-(propylsulfanyl)pyrimidin-4-yl}acetamide
CID 24768445
N-{6-[(3-chlorophenyl)methoxy]-2-(propylsulfanyl)pyrimidin-4-yl}acetamide
CID 24768446
N-{6-[(4-chlorophenyl)methoxy]-2-(propylsulfanyl)pyrimidin-4-yl}acetamide
CID 24768447
N-{6-[(4-methoxyphenyl)methoxy]-2-(propylsulfanyl)pyrimidin-4-yl}acetamide
CID 24768449
N-[6-(2-phenylethoxy)-2-(propylsulfanyl)pyrimidin-4-yl]acetamide
CID 24768450
N-{6-[(4-chlorophenyl)methoxy]-2-(ethylsulfanyl)pyrimidin-4-yl}acetamide
CID 24768452
N-[6-(1-phenylethoxy)-2-propylsulfanylpyrimidin-4-yl]acetamide
CID 139248507
N-[6-[(1S)-1-phenylethoxy]-2-propylsulfanylpyrimidin-4-yl]acetamide
CID 139248513
4-N-methyl-6-[(1S)-1-phenylethoxy]pyrimidine-2,4-diamine
CID 155548365

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-phenylmethoxypyrimidin-4-amine?
The IUPAC name of 2-benzylsulfanyl-6-phenylmethoxypyrimidin-4-amine (CID 90681267) is 2-benzylsulfanyl-6-phenylmethoxypyrimidin-4-amine.
What is the SMILES notation for 2-benzylsulfanyl-6-phenylmethoxypyrimidin-4-amine?
The canonical SMILES for 2-benzylsulfanyl-6-phenylmethoxypyrimidin-4-amine is Nc1cc(OCc2ccccc2)nc(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-6-phenylmethoxypyrimidin-4-amine?
The InChIKey is JSOVQNMMVJUMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c19-16-11-17(22-12-14-7-3-1-4-8-14)21-18(20-16)23-13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20,21).
What are the key properties of 2-benzylsulfanyl-6-phenylmethoxypyrimidin-4-amine?
2-benzylsulfanyl-6-phenylmethoxypyrimidin-4-amine has a molecular weight of 323.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-phenylmethoxypyrimidin-4-amine is sourced from PubChem (CID 90681267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).