2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine

C13H21N3OS2 — CID 115388786

IUPAC2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine
SMILESCOCCNCc1ccnc(C2SCCSC2C)n1
InChIInChI=1S/C13H21N3OS2/c1-10-12(19-8-7-18-10)13-15-4-3-11(16-13)9-14-5-6-17-2/h3-4,10,12,14H,5-9H2,1-2H3
InChIKeyQDAJDTMYKOSKOH-UHFFFAOYSA-N
MW299.47 g/mol
LogP2.12
Rot. Bonds6

About 2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine

2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine (PubChem CID 115388786) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine
PubChem CID115388786
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine
SMILESCOCCNCc1ccnc(C2SCCSC2C)n1
InChIInChI=1S/C13H21N3OS2/c1-10-12(19-8-7-18-10)13-15-4-3-11(16-13)9-14-5-6-17-2/h3-4,10,12,14H,5-9H2,1-2H3
InChIKeyQDAJDTMYKOSKOH-UHFFFAOYSA-N
XLogP2.12
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine
CID 113299857
2-methoxy-N-[[2-(4-propylcyclohexyl)pyrimidin-4-yl]methyl]ethanamine
CID 65403205
2-methoxy-N-[[2-(4-propan-2-ylmorpholin-2-yl)pyrimidin-4-yl]methyl]ethanamine
CID 79663141
2-methoxy-N-[[2-(1-methoxy-4-methylcyclohexyl)pyrimidin-4-yl]methyl]ethanamine
CID 116778595
N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine
CID 115388779
N-[[2-(2-chlorophenyl)pyrimidin-4-yl]methyl]-2-methoxyethanamine
CID 62748837
2-methoxy-N-[[2-(oxolan-3-ylmethyl)pyrimidin-4-yl]methyl]ethanamine
CID 103987965
N-[[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]-2-methoxyethanamine
CID 106815497
2-methoxy-N-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]methyl]ethanamine
CID 62795534
2-methoxy-N-[(5-methoxy-2-pyridinyl)methyl]ethanamine
CID 79794826
2-(2-methoxyethoxy)-N-(pyrimidin-4-ylmethyl)ethanamine
CID 62747851
2-methoxy-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 43234329

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine (CID 115388786) is 2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine is COCCNCc1ccnc(C2SCCSC2C)n1.
What is the InChIKey of 2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine?
The InChIKey is QDAJDTMYKOSKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-10-12(19-8-7-18-10)13-15-4-3-11(16-13)9-14-5-6-17-2/h3-4,10,12,14H,5-9H2,1-2H3.
What are the key properties of 2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine?
2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine has a molecular weight of 299.47 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 115388786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).