N-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide

C17H21N3O2S — CID 139248509

IUPACN-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide
SMILESCCC(C)Oc1cc(NC(C)=O)nc(SCc2ccccc2)n1
InChIInChI=1S/C17H21N3O2S/c1-4-12(2)22-16-10-15(18-13(3)21)19-17(20-16)23-11-14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3,(H,18,19,20,21)
InChIKeyPDXTUJVCYNFJCO-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.90
Rot. Bonds7

About N-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide

N-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide (PubChem CID 139248509) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide
PubChem CID139248509
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide
SMILESCCC(C)Oc1cc(NC(C)=O)nc(SCc2ccccc2)n1
InChIInChI=1S/C17H21N3O2S/c1-4-12(2)22-16-10-15(18-13(3)21)19-17(20-16)23-11-14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3,(H,18,19,20,21)
InChIKeyPDXTUJVCYNFJCO-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
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-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-[(2,4-dichlorophenyl)methoxy]-2-(propylsulfanyl)pyrimidin-4-yl}acetamide
CID 24768448
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
N-[2-(tert-butylsulfanyl)-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide
CID 24768453

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide?
The IUPAC name of N-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide (CID 139248509) is N-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide.
What is the SMILES notation for N-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide?
The canonical SMILES for N-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide is CCC(C)Oc1cc(NC(C)=O)nc(SCc2ccccc2)n1.
What is the InChIKey of N-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide?
The InChIKey is PDXTUJVCYNFJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-4-12(2)22-16-10-15(18-13(3)21)19-17(20-16)23-11-14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3,(H,18,19,20,21).
What are the key properties of N-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide?
N-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide has a molecular weight of 331.44 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanyl-6-butan-2-yloxypyrimidin-4-yl)acetamide is sourced from PubChem (CID 139248509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).