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

C15H26N4S — CID 82457284

IUPAC2-propan-2-yl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(NCCCCN2CCCC2)[nH]1
InChIInChI=1S/C15H26N4S/c1-12(2)15-17-13(11-14(20)18-15)16-7-3-4-8-19-9-5-6-10-19/h11-12H,3-10H2,1-2H3,(H2,16,17,18,20)
InChIKeyLTYMCDJFYIMRJH-UHFFFAOYSA-N
MW294.47 g/mol
LogP3.55
Rot. Bonds7

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

2-propan-2-yl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione (PubChem CID 82457284) has the molecular formula C15H26N4S and a molecular weight of 294.47 g/mol. Its IUPAC name is 2-propan-2-yl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-propan-2-yl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
PubChem CID82457284
Molecular FormulaC15H26N4S
Molecular Weight294.47 g/mol
Exact Mass294.19
IUPAC Name2-propan-2-yl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(NCCCCN2CCCC2)[nH]1
InChIInChI=1S/C15H26N4S/c1-12(2)15-17-13(11-14(20)18-15)16-7-3-4-8-19-9-5-6-10-19/h11-12H,3-10H2,1-2H3,(H2,16,17,18,20)
InChIKeyLTYMCDJFYIMRJH-UHFFFAOYSA-N
XLogP3.55
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 53.55
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-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
CID 82457097
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-methyl-6-(3-methylbutylamino)-1H-pyrimidine-4-thione
CID 82457184
6-[2-(diethylamino)ethylamino]-2-ethyl-1H-pyrimidine-4-thione
CID 82457210
6-(butylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457214
6-[4-(diethylamino)butylamino]-2-ethyl-1H-pyrimidine-4-thione
CID 82457222
2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
CID 82457223
6-[3-(dimethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione
CID 82457228
6-[3-(diethylamino)propylamino]-2-ethyl-1H-pyrimidine-4-thione
CID 82457229

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-propan-2-yl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione (CID 82457284) is 2-propan-2-yl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-propan-2-yl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-propan-2-yl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione is CC(C)c1nc(=S)cc(NCCCCN2CCCC2)[nH]1.
What is the InChIKey of 2-propan-2-yl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
The InChIKey is LTYMCDJFYIMRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S/c1-12(2)15-17-13(11-14(20)18-15)16-7-3-4-8-19-9-5-6-10-19/h11-12H,3-10H2,1-2H3,(H2,16,17,18,20).
What are the key properties of 2-propan-2-yl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
2-propan-2-yl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione has a molecular weight of 294.47 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).