2-(4-methylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine

C12H19N3OS — CID 62580638

IUPAC2-(4-methylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine
SMILESCc1ccnc(SCCNCC2CCCO2)n1
InChIInChI=1S/C12H19N3OS/c1-10-4-5-14-12(15-10)17-8-6-13-9-11-3-2-7-16-11/h4-5,11,13H,2-3,6-9H2,1H3
InChIKeySGQRWLOLMMMEDZ-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.65
Rot. Bonds6

About 2-(4-methylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine

2-(4-methylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine (PubChem CID 62580638) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine
PubChem CID62580638
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-(4-methylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine
SMILESCc1ccnc(SCCNCC2CCCO2)n1
InChIInChI=1S/C12H19N3OS/c1-10-4-5-14-12(15-10)17-8-6-13-9-11-3-2-7-16-11/h4-5,11,13H,2-3,6-9H2,1H3
InChIKeySGQRWLOLMMMEDZ-UHFFFAOYSA-N
XLogP1.65
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-N-(oxolan-2-ylmethyl)ethanamine
CID 60683831
N-[(6-methyl-2-pyridinyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60984970
3-methoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]propan-1-amine
CID 62582075
6-methyl-2-[2-(oxolan-2-yl)ethylsulfanyl]pyrimidin-4-amine
CID 115331111
N-[(2-methylpyrimidin-4-yl)methyl]-1-(oxan-2-yl)methanamine
CID 61015871
6-methyl-2-[2-(oxolan-2-ylmethylamino)ethyl]pyridazin-3-one
CID 55156072
4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62581712
2-(3-methylbutan-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 107757225
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 63195312
2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 113219525
N-[(2-methylquinolin-6-yl)methyl]-1-(oxan-2-yl)methanamine
CID 105378407
N-[(2-methylpyrimidin-4-yl)methyl]-2-(oxolan-2-yl)ethanamine
CID 62747716

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine (CID 62580638) is 2-(4-methylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine is Cc1ccnc(SCCNCC2CCCO2)n1.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine?
The InChIKey is SGQRWLOLMMMEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-10-4-5-14-12(15-10)17-8-6-13-9-11-3-2-7-16-11/h4-5,11,13H,2-3,6-9H2,1H3.
What are the key properties of 2-(4-methylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine?
2-(4-methylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine has a molecular weight of 253.37 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 62580638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).