N-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide

C17H21N3O2S — CID 139248508

IUPACN-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide
SMILESCCCOc1cc(NC(C)=O)nc(SC(C)c2ccccc2)n1
InChIInChI=1S/C17H21N3O2S/c1-4-10-22-16-11-15(18-13(3)21)19-17(20-16)23-12(2)14-8-6-5-7-9-14/h5-9,11-12H,4,10H2,1-3H3,(H,18,19,20,21)
InChIKeyLBBZLRSTZZXWIO-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.08
Rot. Bonds7

About N-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide

N-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide (PubChem CID 139248508) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide
PubChem CID139248508
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide
SMILESCCCOc1cc(NC(C)=O)nc(SC(C)c2ccccc2)n1
InChIInChI=1S/C17H21N3O2S/c1-4-10-22-16-11-15(18-13(3)21)19-17(20-16)23-12(2)14-8-6-5-7-9-14/h5-9,11-12H,4,10H2,1-3H3,(H,18,19,20,21)
InChIKeyLBBZLRSTZZXWIO-UHFFFAOYSA-N
XLogP4.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide (CID 139248508) is N-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide is CCCOc1cc(NC(C)=O)nc(SC(C)c2ccccc2)n1.
What is the InChIKey of N-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide?
The InChIKey is LBBZLRSTZZXWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-4-10-22-16-11-15(18-13(3)21)19-17(20-16)23-12(2)14-8-6-5-7-9-14/h5-9,11-12H,4,10H2,1-3H3,(H,18,19,20,21).
What are the key properties of N-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide?
N-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide has a molecular weight of 331.44 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-phenylethylsulfanyl)-6-propoxypyrimidin-4-yl]acetamide is sourced from PubChem (CID 139248508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).