3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine

C14H23N3OS — CID 79968448

IUPAC3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1c(C)nc(C2CSCCO2)nc1C
InChIInChI=1S/C14H23N3OS/c1-10-12(5-4-6-15-3)11(2)17-14(16-10)13-9-19-8-7-18-13/h13,15H,4-9H2,1-3H3
InChIKeyJNVVXOQGRCCONQ-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.05
Rot. Bonds5

About 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine

3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine (PubChem CID 79968448) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine
PubChem CID79968448
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1c(C)nc(C2CSCCO2)nc1C
InChIInChI=1S/C14H23N3OS/c1-10-12(5-4-6-15-3)11(2)17-14(16-10)13-9-19-8-7-18-13/h13,15H,4-9H2,1-3H3
InChIKeyJNVVXOQGRCCONQ-UHFFFAOYSA-N
XLogP2.05
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.05
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 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine (CID 79968448) is 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine is CNCCCc1c(C)nc(C2CSCCO2)nc1C.
What is the InChIKey of 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine?
The InChIKey is JNVVXOQGRCCONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-10-12(5-4-6-15-3)11(2)17-14(16-10)13-9-19-8-7-18-13/h13,15H,4-9H2,1-3H3.
What are the key properties of 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine?
3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine has a molecular weight of 281.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 79968448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).