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

C16H27N3S2 — CID 103346829

IUPAC3-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1c(C)nc(C2CSC(C)C(C)S2)nc1C
InChIInChI=1S/C16H27N3S2/c1-10-14(7-6-8-17-5)11(2)19-16(18-10)15-9-20-12(3)13(4)21-15/h12-13,15,17H,6-9H2,1-5H3
InChIKeyREKMIDRSIRXECF-UHFFFAOYSA-N
MW325.55 g/mol
LogP3.54
Rot. Bonds5

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

3-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine (PubChem CID 103346829) has the molecular formula C16H27N3S2 and a molecular weight of 325.55 g/mol. Its IUPAC name is 3-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine
PubChem CID103346829
Molecular FormulaC16H27N3S2
Molecular Weight325.55 g/mol
Exact Mass325.16
IUPAC Name3-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1c(C)nc(C2CSC(C)C(C)S2)nc1C
InChIInChI=1S/C16H27N3S2/c1-10-14(7-6-8-17-5)11(2)19-16(18-10)15-9-20-12(3)13(4)21-15/h12-13,15,17H,6-9H2,1-5H3
InChIKeyREKMIDRSIRXECF-UHFFFAOYSA-N
XLogP3.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.55
LogP ≤ 53.54
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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Related Compounds

3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine
CID 80637394
3-(2-cyclopropyl-4,6-dimethylpyrimidin-5-yl)-N-methylpropan-1-amine
CID 55134669
5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-N,6-dimethylpyrimidin-4-amine
CID 103346631
5-bromo-4-chloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-methylpyrimidine
CID 103344676
3-[2-(4,4-dimethylcyclohexyl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine
CID 65389885
2-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-6-methyl-5-propan-2-ylpyrimidin-4-amine
CID 103346617
3-[4,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine
CID 79968448
1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 103346715
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-5-methyl-N-propylpyrimidin-4-amine
CID 103346626
1-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-methylpyrimidin-5-yl]ethanone
CID 103346778
N-[3-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine
CID 80630948
6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine
CID 103346677

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine (CID 103346829) is 3-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine is CNCCCc1c(C)nc(C2CSC(C)C(C)S2)nc1C.
What is the InChIKey of 3-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine?
The InChIKey is REKMIDRSIRXECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S2/c1-10-14(7-6-8-17-5)11(2)19-16(18-10)15-9-20-12(3)13(4)21-15/h12-13,15,17H,6-9H2,1-5H3.
What are the key properties of 3-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine?
3-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine has a molecular weight of 325.55 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 103346829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).