2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione

C14H24N4S — CID 82457223

IUPAC2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(NCCCCN2CCCC2)[nH]1
InChIInChI=1S/C14H24N4S/c1-2-12-16-13(11-14(19)17-12)15-7-3-4-8-18-9-5-6-10-18/h11H,2-10H2,1H3,(H2,15,16,17,19)
InChIKeyWPLAEDJTUJVDMX-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.99
Rot. Bonds7

About 2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione

2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione (PubChem CID 82457223) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is 2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
PubChem CID82457223
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC Name2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(NCCCCN2CCCC2)[nH]1
InChIInChI=1S/C14H24N4S/c1-2-12-16-13(11-14(19)17-12)15-7-3-4-8-18-9-5-6-10-18/h11H,2-10H2,1H3,(H2,15,16,17,19)
InChIKeyWPLAEDJTUJVDMX-UHFFFAOYSA-N
XLogP2.99
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione
CID 82457096
6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
CID 82457097
6-[2-(diethylamino)ethylamino]-2-methyl-1H-pyrimidine-4-thione
CID 82457147
6-(butylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457151
6-[4-(diethylamino)butylamino]-2-methyl-1H-pyrimidine-4-thione
CID 82457160
2-methyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
CID 82457161
6-[3-(dimethylamino)propylamino]-2-methyl-1H-pyrimidine-4-thione
CID 82457166
6-[3-(diethylamino)propylamino]-2-methyl-1H-pyrimidine-4-thione
CID 82457167
2-ethyl-6-(ethylamino)-1H-pyrimidine-4-thione
CID 82457204
2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione
CID 82457207
6-[2-(diethylamino)ethylamino]-2-ethyl-1H-pyrimidine-4-thione
CID 82457210
6-(butylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457214

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione (CID 82457223) is 2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione is CCc1nc(=S)cc(NCCCCN2CCCC2)[nH]1.
What is the InChIKey of 2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
The InChIKey is WPLAEDJTUJVDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c1-2-12-16-13(11-14(19)17-12)15-7-3-4-8-18-9-5-6-10-18/h11H,2-10H2,1H3,(H2,15,16,17,19).
What are the key properties of 2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione has a molecular weight of 280.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).