N-[[2,6-bis(methylsulfanyl)pyrimidin-4-yl]methyl]acetamide

C9H13N3OS2 — CID 13339914

IUPACN-[[2,6-bis(methylsulfanyl)pyrimidin-4-yl]methyl]acetamide
SMILESCSc1cc(CNC(C)=O)nc(SC)n1
InChIInChI=1S/C9H13N3OS2/c1-6(13)10-5-7-4-8(14-2)12-9(11-7)15-3/h4H,5H2,1-3H3,(H,10,13)
InChIKeyHYQXFXFTTITIPA-UHFFFAOYSA-N
MW243.36 g/mol
LogP1.56
Rot. Bonds4

About N-[[2,6-bis(methylsulfanyl)pyrimidin-4-yl]methyl]acetamide

N-[[2,6-bis(methylsulfanyl)pyrimidin-4-yl]methyl]acetamide (PubChem CID 13339914) has the molecular formula C9H13N3OS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is N-[[2,6-bis(methylsulfanyl)pyrimidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2,6-bis(methylsulfanyl)pyrimidin-4-yl]methyl]acetamide
PubChem CID13339914
Molecular FormulaC9H13N3OS2
Molecular Weight243.36 g/mol
Exact Mass243.05
IUPAC NameN-[[2,6-bis(methylsulfanyl)pyrimidin-4-yl]methyl]acetamide
SMILESCSc1cc(CNC(C)=O)nc(SC)n1
InChIInChI=1S/C9H13N3OS2/c1-6(13)10-5-7-4-8(14-2)12-9(11-7)15-3/h4H,5H2,1-3H3,(H,10,13)
InChIKeyHYQXFXFTTITIPA-UHFFFAOYSA-N
XLogP1.56
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2,6-bis(methylsulfanyl)pyrimidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[2,6-bis(methylsulfanyl)pyrimidin-4-yl]methyl]acetamide (CID 13339914) is N-[[2,6-bis(methylsulfanyl)pyrimidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[2,6-bis(methylsulfanyl)pyrimidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[2,6-bis(methylsulfanyl)pyrimidin-4-yl]methyl]acetamide is CSc1cc(CNC(C)=O)nc(SC)n1.
What is the InChIKey of N-[[2,6-bis(methylsulfanyl)pyrimidin-4-yl]methyl]acetamide?
The InChIKey is HYQXFXFTTITIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS2/c1-6(13)10-5-7-4-8(14-2)12-9(11-7)15-3/h4H,5H2,1-3H3,(H,10,13).
What are the key properties of N-[[2,6-bis(methylsulfanyl)pyrimidin-4-yl]methyl]acetamide?
N-[[2,6-bis(methylsulfanyl)pyrimidin-4-yl]methyl]acetamide has a molecular weight of 243.36 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-bis(methylsulfanyl)pyrimidin-4-yl]methyl]acetamide is sourced from PubChem (CID 13339914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).