2-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine

C16H27N3S2 — CID 79961489

IUPAC2-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine
SMILESCCCNCC(C)c1c(C)nc(C2CSCCS2)nc1C
InChIInChI=1S/C16H27N3S2/c1-5-6-17-9-11(2)15-12(3)18-16(19-13(15)4)14-10-20-7-8-21-14/h11,14,17H,5-10H2,1-4H3
InChIKeyVDFYMZLOFMCKHC-UHFFFAOYSA-N
MW325.55 g/mol
LogP3.72
Rot. Bonds6

About 2-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine

2-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine (PubChem CID 79961489) has the molecular formula C16H27N3S2 and a molecular weight of 325.55 g/mol. Its IUPAC name is 2-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine
PubChem CID79961489
Molecular FormulaC16H27N3S2
Molecular Weight325.55 g/mol
Exact Mass325.16
IUPAC Name2-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine
SMILESCCCNCC(C)c1c(C)nc(C2CSCCS2)nc1C
InChIInChI=1S/C16H27N3S2/c1-5-6-17-9-11(2)15-12(3)18-16(19-13(15)4)14-10-20-7-8-21-14/h11,14,17H,5-10H2,1-4H3
InChIKeyVDFYMZLOFMCKHC-UHFFFAOYSA-N
XLogP3.72
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.55
LogP ≤ 53.72
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-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine?
The IUPAC name of 2-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine (CID 79961489) is 2-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 2-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine?
The canonical SMILES for 2-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine is CCCNCC(C)c1c(C)nc(C2CSCCS2)nc1C.
What is the InChIKey of 2-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine?
The InChIKey is VDFYMZLOFMCKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S2/c1-5-6-17-9-11(2)15-12(3)18-16(19-13(15)4)14-10-20-7-8-21-14/h11,14,17H,5-10H2,1-4H3.
What are the key properties of 2-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine?
2-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine has a molecular weight of 325.55 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 79961489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).