[2-(1,4-oxathian-2-yl)pyrimidin-5-yl]methanamine

C9H13N3OS — CID 79970125

IUPAC[2-(1,4-oxathian-2-yl)pyrimidin-5-yl]methanamine
SMILESNCc1cnc(C2CSCCO2)nc1
InChIInChI=1S/C9H13N3OS/c10-3-7-4-11-9(12-5-7)8-6-14-2-1-13-8/h4-5,8H,1-3,6,10H2
InChIKeyXQOJOWCKWMCCLA-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.74
Rot. Bonds2

About [2-(1,4-oxathian-2-yl)pyrimidin-5-yl]methanamine

[2-(1,4-oxathian-2-yl)pyrimidin-5-yl]methanamine (PubChem CID 79970125) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is [2-(1,4-oxathian-2-yl)pyrimidin-5-yl]methanamine.

Molecular Properties

Compound Name[2-(1,4-oxathian-2-yl)pyrimidin-5-yl]methanamine
PubChem CID79970125
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name[2-(1,4-oxathian-2-yl)pyrimidin-5-yl]methanamine
SMILESNCc1cnc(C2CSCCO2)nc1
InChIInChI=1S/C9H13N3OS/c10-3-7-4-11-9(12-5-7)8-6-14-2-1-13-8/h4-5,8H,1-3,6,10H2
InChIKeyXQOJOWCKWMCCLA-UHFFFAOYSA-N
XLogP0.74
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1,4-oxathian-2-yl)pyrimidin-5-yl]methanamine?
The IUPAC name of [2-(1,4-oxathian-2-yl)pyrimidin-5-yl]methanamine (CID 79970125) is [2-(1,4-oxathian-2-yl)pyrimidin-5-yl]methanamine.
What is the SMILES notation for [2-(1,4-oxathian-2-yl)pyrimidin-5-yl]methanamine?
The canonical SMILES for [2-(1,4-oxathian-2-yl)pyrimidin-5-yl]methanamine is NCc1cnc(C2CSCCO2)nc1.
What is the InChIKey of [2-(1,4-oxathian-2-yl)pyrimidin-5-yl]methanamine?
The InChIKey is XQOJOWCKWMCCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c10-3-7-4-11-9(12-5-7)8-6-14-2-1-13-8/h4-5,8H,1-3,6,10H2.
What are the key properties of [2-(1,4-oxathian-2-yl)pyrimidin-5-yl]methanamine?
[2-(1,4-oxathian-2-yl)pyrimidin-5-yl]methanamine has a molecular weight of 211.29 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,4-oxathian-2-yl)pyrimidin-5-yl]methanamine is sourced from PubChem (CID 79970125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).