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

C16H28N4S — CID 82457647

IUPAC2-(2-methylpropyl)-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1nc(=S)cc(NCCCCN2CCCC2)[nH]1
InChIInChI=1S/C16H28N4S/c1-13(2)11-15-18-14(12-16(21)19-15)17-7-3-4-8-20-9-5-6-10-20/h12-13H,3-11H2,1-2H3,(H2,17,18,19,21)
InChIKeyPRAWOJKRRWXNTE-UHFFFAOYSA-N
MW308.50 g/mol
LogP3.63
Rot. Bonds8

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

2-(2-methylpropyl)-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione (PubChem CID 82457647) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is 2-(2-methylpropyl)-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-methylpropyl)-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
PubChem CID82457647
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC Name2-(2-methylpropyl)-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1nc(=S)cc(NCCCCN2CCCC2)[nH]1
InChIInChI=1S/C16H28N4S/c1-13(2)11-15-18-14(12-16(21)19-15)17-7-3-4-8-20-9-5-6-10-20/h12-13H,3-11H2,1-2H3,(H2,17,18,19,21)
InChIKeyPRAWOJKRRWXNTE-UHFFFAOYSA-N
XLogP3.63
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 53.63
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-(cyclopropylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 82457632
6-methoxy-2-(2-methylpropyl)-N-(4-pyrrolidin-1-ylbutyl)pyrimidin-4-amine
CID 82457974
6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione
CID 82457376
2-chloro-6-ethyl-N-(4-pyrrolidin-1-ylbutyl)pyrimidin-4-amine
CID 82460544
6-(cyclopentylamino)-2-propyl-1H-pyrimidine-4-thione
CID 82457343
2-methyl-4-N-(4-pyrrolidin-1-ylbutyl)pyrimidine-4,6-diamine
CID 72914778
2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one
CID 136975586
2-methyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one
CID 136956622
2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione
CID 82457388
N-(2-methylpropyl)-4-piperidin-1-ylbutan-1-amine
CID 62425413
6-methyl-2-N-(4-pyrrolidin-1-ylbutyl)pyridine-2,5-diamine
CID 82060939
5-methyl-2-N-(4-pyrrolidin-1-ylbutyl)pyridine-2,3-diamine
CID 82057653

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-methylpropyl)-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione (CID 82457647) is 2-(2-methylpropyl)-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-methylpropyl)-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-methylpropyl)-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione is CC(C)Cc1nc(=S)cc(NCCCCN2CCCC2)[nH]1.
What is the InChIKey of 2-(2-methylpropyl)-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
The InChIKey is PRAWOJKRRWXNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-13(2)11-15-18-14(12-16(21)19-15)17-7-3-4-8-20-9-5-6-10-20/h12-13H,3-11H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 2-(2-methylpropyl)-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
2-(2-methylpropyl)-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione has a molecular weight of 308.50 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).