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

C13H21N3OS — CID 79970403

IUPAC3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]propan-1-amine
SMILESCc1nc(C2CSCCO2)nc(C)c1CCCN
InChIInChI=1S/C13H21N3OS/c1-9-11(4-3-5-14)10(2)16-13(15-9)12-8-18-7-6-17-12/h12H,3-8,14H2,1-2H3
InChIKeyMWCTZVGJHNFSBJ-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.79
Rot. Bonds4

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

3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]propan-1-amine (PubChem CID 79970403) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]propan-1-amine
PubChem CID79970403
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]propan-1-amine
SMILESCc1nc(C2CSCCO2)nc(C)c1CCCN
InChIInChI=1S/C13H21N3OS/c1-9-11(4-3-5-14)10(2)16-13(15-9)12-8-18-7-6-17-12/h12H,3-8,14H2,1-2H3
InChIKeyMWCTZVGJHNFSBJ-UHFFFAOYSA-N
XLogP1.79
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]propan-1-amine?
The IUPAC name of 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]propan-1-amine (CID 79970403) is 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]propan-1-amine.
What is the SMILES notation for 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]propan-1-amine?
The canonical SMILES for 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]propan-1-amine is Cc1nc(C2CSCCO2)nc(C)c1CCCN.
What is the InChIKey of 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]propan-1-amine?
The InChIKey is MWCTZVGJHNFSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-9-11(4-3-5-14)10(2)16-13(15-9)12-8-18-7-6-17-12/h12H,3-8,14H2,1-2H3.
What are the key properties of 3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]propan-1-amine?
3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]propan-1-amine has a molecular weight of 267.40 g/mol, XLogP of 1.79, 4 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]propan-1-amine is sourced from PubChem (CID 79970403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).