3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine

C13H23N5S — CID 106972383

IUPAC3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCSc1cc(N2CCCN(CCCN)CC2)ncn1
InChIInChI=1S/C13H23N5S/c1-19-13-10-12(15-11-16-13)18-7-3-6-17(8-9-18)5-2-4-14/h10-11H,2-9,14H2,1H3
InChIKeyFUQHZBJOYINTHW-UHFFFAOYSA-N
MW281.43 g/mol
LogP1.06
Rot. Bonds5

About 3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine

3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 106972383) has the molecular formula C13H23N5S and a molecular weight of 281.43 g/mol. Its IUPAC name is 3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID106972383
Molecular FormulaC13H23N5S
Molecular Weight281.43 g/mol
Exact Mass281.17
IUPAC Name3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCSc1cc(N2CCCN(CCCN)CC2)ncn1
InChIInChI=1S/C13H23N5S/c1-19-13-10-12(15-11-16-13)18-7-3-6-17(8-9-18)5-2-4-14/h10-11H,2-9,14H2,1H3
InChIKeyFUQHZBJOYINTHW-UHFFFAOYSA-N
XLogP1.06
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 61225492
3-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-amine
CID 61225491
2-[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]ethanamine
CID 66318119
3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 54939146
3-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-amine
CID 82166145
1-ethyl-4-[6-(4-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1,4-diazepane
CID 166231873
2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanamine
CID 61225493
3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 60870254
(3R)-1-(6-methylsulfanylpyrimidin-4-yl)piperidin-3-amine
CID 106973343
5-[4-(5-methoxy-2-pyridinyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 106503661
3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 62734905
3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 60870068

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine (CID 106972383) is 3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine is CSc1cc(N2CCCN(CCCN)CC2)ncn1.
What is the InChIKey of 3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is FUQHZBJOYINTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S/c1-19-13-10-12(15-11-16-13)18-7-3-6-17(8-9-18)5-2-4-14/h10-11H,2-9,14H2,1H3.
What are the key properties of 3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 281.43 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 106972383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).