N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-methylsulfanylpropan-1-amine

C11H19N3O2S — CID 63982283

IUPACN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-methylsulfanylpropan-1-amine
SMILESCOc1ncnc(OC)c1CNCCCSC
InChIInChI=1S/C11H19N3O2S/c1-15-10-9(7-12-5-4-6-17-3)11(16-2)14-8-13-10/h8,12H,4-7H2,1-3H3
InChIKeyLEDAJPXIJSNFPR-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.34
Rot. Bonds8

About N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-methylsulfanylpropan-1-amine

N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-methylsulfanylpropan-1-amine (PubChem CID 63982283) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-methylsulfanylpropan-1-amine
PubChem CID63982283
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-methylsulfanylpropan-1-amine
SMILESCOc1ncnc(OC)c1CNCCCSC
InChIInChI=1S/C11H19N3O2S/c1-15-10-9(7-12-5-4-6-17-3)11(16-2)14-8-13-10/h8,12H,4-7H2,1-3H3
InChIKeyLEDAJPXIJSNFPR-UHFFFAOYSA-N
XLogP1.34
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.34
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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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-methylsulfanylpropan-1-amine (CID 63982283) is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-methylsulfanylpropan-1-amine is COc1ncnc(OC)c1CNCCCSC.
What is the InChIKey of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-methylsulfanylpropan-1-amine?
The InChIKey is LEDAJPXIJSNFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-15-10-9(7-12-5-4-6-17-3)11(16-2)14-8-13-10/h8,12H,4-7H2,1-3H3.
What are the key properties of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-methylsulfanylpropan-1-amine?
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-methylsulfanylpropan-1-amine has a molecular weight of 257.36 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 63982283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).