3-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine

C17H31N3S — CID 65141095

IUPAC3-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1c(C)nc(CSC(C)CC)nc1C
InChIInChI=1S/C17H31N3S/c1-6-10-18-11-8-9-16-14(4)19-17(20-15(16)5)12-21-13(3)7-2/h13,18H,6-12H2,1-5H3
InChIKeyWQFCFLKLSFHUBZ-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.06
Rot. Bonds10

About 3-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine

3-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine (PubChem CID 65141095) has the molecular formula C17H31N3S and a molecular weight of 309.52 g/mol. Its IUPAC name is 3-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine
PubChem CID65141095
Molecular FormulaC17H31N3S
Molecular Weight309.52 g/mol
Exact Mass309.22
IUPAC Name3-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1c(C)nc(CSC(C)CC)nc1C
InChIInChI=1S/C17H31N3S/c1-6-10-18-11-8-9-16-14(4)19-17(20-15(16)5)12-21-13(3)7-2/h13,18H,6-12H2,1-5H3
InChIKeyWQFCFLKLSFHUBZ-UHFFFAOYSA-N
XLogP4.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine?
The IUPAC name of 3-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine (CID 65141095) is 3-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine is CCCNCCCc1c(C)nc(CSC(C)CC)nc1C.
What is the InChIKey of 3-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine?
The InChIKey is WQFCFLKLSFHUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3S/c1-6-10-18-11-8-9-16-14(4)19-17(20-15(16)5)12-21-13(3)7-2/h13,18H,6-12H2,1-5H3.
What are the key properties of 3-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine?
3-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine has a molecular weight of 309.52 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 65141095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).