2-[4-(methylamino)-2-methylsulfanylpyrimidin-5-yl]acetaldehyde

C8H11N3OS — CID 174472375

IUPAC2-[4-(methylamino)-2-methylsulfanylpyrimidin-5-yl]acetaldehyde
SMILESCNc1nc(SC)ncc1CC=O
InChIInChI=1S/C8H11N3OS/c1-9-7-6(3-4-12)5-10-8(11-7)13-2/h4-5H,3H2,1-2H3,(H,9,10,11)
InChIKeyMGJZZJAXLSQGTG-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.98
Rot. Bonds4

About 2-[4-(methylamino)-2-methylsulfanylpyrimidin-5-yl]acetaldehyde

2-[4-(methylamino)-2-methylsulfanylpyrimidin-5-yl]acetaldehyde (PubChem CID 174472375) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-[4-(methylamino)-2-methylsulfanylpyrimidin-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(methylamino)-2-methylsulfanylpyrimidin-5-yl]acetaldehyde
PubChem CID174472375
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name2-[4-(methylamino)-2-methylsulfanylpyrimidin-5-yl]acetaldehyde
SMILESCNc1nc(SC)ncc1CC=O
InChIInChI=1S/C8H11N3OS/c1-9-7-6(3-4-12)5-10-8(11-7)13-2/h4-5H,3H2,1-2H3,(H,9,10,11)
InChIKeyMGJZZJAXLSQGTG-UHFFFAOYSA-N
XLogP0.98
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)-2-methylsulfanylpyrimidin-5-yl]acetaldehyde?
The IUPAC name of 2-[4-(methylamino)-2-methylsulfanylpyrimidin-5-yl]acetaldehyde (CID 174472375) is 2-[4-(methylamino)-2-methylsulfanylpyrimidin-5-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(methylamino)-2-methylsulfanylpyrimidin-5-yl]acetaldehyde?
The canonical SMILES for 2-[4-(methylamino)-2-methylsulfanylpyrimidin-5-yl]acetaldehyde is CNc1nc(SC)ncc1CC=O.
What is the InChIKey of 2-[4-(methylamino)-2-methylsulfanylpyrimidin-5-yl]acetaldehyde?
The InChIKey is MGJZZJAXLSQGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-9-7-6(3-4-12)5-10-8(11-7)13-2/h4-5H,3H2,1-2H3,(H,9,10,11).
What are the key properties of 2-[4-(methylamino)-2-methylsulfanylpyrimidin-5-yl]acetaldehyde?
2-[4-(methylamino)-2-methylsulfanylpyrimidin-5-yl]acetaldehyde has a molecular weight of 197.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)-2-methylsulfanylpyrimidin-5-yl]acetaldehyde is sourced from PubChem (CID 174472375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).