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

C13H22N4S — CID 82457161

IUPAC2-methyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
SMILESCc1nc(=S)cc(NCCCCN2CCCC2)[nH]1
InChIInChI=1S/C13H22N4S/c1-11-15-12(10-13(18)16-11)14-6-2-3-7-17-8-4-5-9-17/h10H,2-9H2,1H3,(H2,14,15,16,18)
InChIKeyMZFOZGKYOLJCMP-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.74
Rot. Bonds6

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

2-methyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione (PubChem CID 82457161) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-methyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-methyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
PubChem CID82457161
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name2-methyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
SMILESCc1nc(=S)cc(NCCCCN2CCCC2)[nH]1
InChIInChI=1S/C13H22N4S/c1-11-15-12(10-13(18)16-11)14-6-2-3-7-17-8-4-5-9-17/h10H,2-9H2,1H3,(H2,14,15,16,18)
InChIKeyMZFOZGKYOLJCMP-UHFFFAOYSA-N
XLogP2.74
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.74
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-(Pyrrolidin-1-yl)pyrimidine-4-thiol
CID 33697875
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
6-[3-(dimethylamino)propylamino]-2-methyl-1H-pyrimidine-4-thione
CID 82457166
6-[3-(diethylamino)propylamino]-2-methyl-1H-pyrimidine-4-thione
CID 82457167
6-[2-(dimethylamino)ethylamino]-2-methyl-1H-pyrimidine-4-thione
CID 82457168
2-methyl-6-(pentylamino)-1H-pyrimidine-4-thione
CID 82457172
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-methyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-methyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione (CID 82457161) is 2-methyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-methyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-methyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione is Cc1nc(=S)cc(NCCCCN2CCCC2)[nH]1.
What is the InChIKey of 2-methyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
The InChIKey is MZFOZGKYOLJCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-11-15-12(10-13(18)16-11)14-6-2-3-7-17-8-4-5-9-17/h10H,2-9H2,1H3,(H2,14,15,16,18).
What are the key properties of 2-methyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
2-methyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione has a molecular weight of 266.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).