3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine

C14H25N3S — CID 65041002

IUPAC3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine
SMILESCCCC(N)C(CC)Sc1nc(C)c(C)c(C)n1
InChIInChI=1S/C14H25N3S/c1-6-8-12(15)13(7-2)18-14-16-10(4)9(3)11(5)17-14/h12-13H,6-8,15H2,1-5H3
InChIKeyREKHJICOSYZYOU-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.40
Rot. Bonds6

About 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine

3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine (PubChem CID 65041002) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine.

Molecular Properties

Compound Name3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine
PubChem CID65041002
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine
SMILESCCCC(N)C(CC)Sc1nc(C)c(C)c(C)n1
InChIInChI=1S/C14H25N3S/c1-6-8-12(15)13(7-2)18-14-16-10(4)9(3)11(5)17-14/h12-13H,6-8,15H2,1-5H3
InChIKeyREKHJICOSYZYOU-UHFFFAOYSA-N
XLogP3.40
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine?
The IUPAC name of 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine (CID 65041002) is 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine.
What is the SMILES notation for 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine?
The canonical SMILES for 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine is CCCC(N)C(CC)Sc1nc(C)c(C)c(C)n1.
What is the InChIKey of 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine?
The InChIKey is REKHJICOSYZYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-6-8-12(15)13(7-2)18-14-16-10(4)9(3)11(5)17-14/h12-13H,6-8,15H2,1-5H3.
What are the key properties of 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine?
3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine has a molecular weight of 267.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine is sourced from PubChem (CID 65041002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).