N-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine

C12H21N3OS — CID 62581894

IUPACN-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine
SMILESCOCCNCCCCSc1nccc(C)n1
InChIInChI=1S/C12H21N3OS/c1-11-5-7-14-12(15-11)17-10-4-3-6-13-8-9-16-2/h5,7,13H,3-4,6,8-10H2,1-2H3
InChIKeyZCLXDIAGBZHPEL-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.89
Rot. Bonds9

About N-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine

N-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine (PubChem CID 62581894) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine
PubChem CID62581894
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine
SMILESCOCCNCCCCSc1nccc(C)n1
InChIInChI=1S/C12H21N3OS/c1-11-5-7-14-12(15-11)17-10-4-3-6-13-8-9-16-2/h5,7,13H,3-4,6,8-10H2,1-2H3
InChIKeyZCLXDIAGBZHPEL-UHFFFAOYSA-N
XLogP1.89
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.89
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

3-methoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]propan-1-amine
CID 62582075
4-methyl-2-[5-(4-methylpyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine
CID 166190130
2-ethoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine
CID 62580093
4-(4-methylpyrimidin-2-yl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 62581708
1-(2-methoxyethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 113317871
2-(6-chlorohexylsulfanyl)-4-methylpyrimidine
CID 62268363
N-(2-methoxyethyl)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-1-amine
CID 62580695
N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
CID 62580317
2-methoxy-N-(2-pyrimidin-2-ylsulfanylethyl)ethanamine
CID 62579262
4-(1H-imidazol-2-ylsulfanyl)-N-(2-methoxyethyl)butan-1-amine
CID 107782443
methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate
CID 62268222
N-(2-methoxyethyl)-N'-methyl-N'-(4-methylpyrimidin-2-yl)ethane-1,2-diamine
CID 62959481

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine?
The IUPAC name of N-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine (CID 62581894) is N-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine is COCCNCCCCSc1nccc(C)n1.
What is the InChIKey of N-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine?
The InChIKey is ZCLXDIAGBZHPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-11-5-7-14-12(15-11)17-10-4-3-6-13-8-9-16-2/h5,7,13H,3-4,6,8-10H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine?
N-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine has a molecular weight of 255.39 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine is sourced from PubChem (CID 62581894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).