2-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)propan-1-amine

C16H27N3OS — CID 80630958

IUPAC2-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCC(C)c1c(C)nc(C2CCCS2)nc1C
InChIInChI=1S/C16H27N3OS/c1-11(10-17-7-8-20-4)15-12(2)18-16(19-13(15)3)14-6-5-9-21-14/h11,14,17H,5-10H2,1-4H3
InChIKeyJVSYZOMISKELQU-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.00
Rot. Bonds7

About 2-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)propan-1-amine

2-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)propan-1-amine (PubChem CID 80630958) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name2-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)propan-1-amine
PubChem CID80630958
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name2-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCC(C)c1c(C)nc(C2CCCS2)nc1C
InChIInChI=1S/C16H27N3OS/c1-11(10-17-7-8-20-4)15-12(2)18-16(19-13(15)3)14-6-5-9-21-14/h11,14,17H,5-10H2,1-4H3
InChIKeyJVSYZOMISKELQU-UHFFFAOYSA-N
XLogP3.00
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 2-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)propan-1-amine (CID 80630958) is 2-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 2-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 2-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)propan-1-amine is COCCNCC(C)c1c(C)nc(C2CCCS2)nc1C.
What is the InChIKey of 2-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is JVSYZOMISKELQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-11(10-17-7-8-20-4)15-12(2)18-16(19-13(15)3)14-6-5-9-21-14/h11,14,17H,5-10H2,1-4H3.
What are the key properties of 2-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)propan-1-amine?
2-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 309.48 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 80630958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).