2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione

C13H16N4S — CID 82457360

IUPAC2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)cc(NCc2ccncc2)[nH]1
InChIInChI=1S/C13H16N4S/c1-2-3-11-16-12(8-13(18)17-11)15-9-10-4-6-14-7-5-10/h4-8H,2-3,9H2,1H3,(H2,15,16,17,18)
InChIKeyXHRSRJNGSNZLRD-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.10
Rot. Bonds5

About 2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione

2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione (PubChem CID 82457360) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione
PubChem CID82457360
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)cc(NCc2ccncc2)[nH]1
InChIInChI=1S/C13H16N4S/c1-2-3-11-16-12(8-13(18)17-11)15-9-10-4-6-14-7-5-10/h4-8H,2-3,9H2,1H3,(H2,15,16,17,18)
InChIKeyXHRSRJNGSNZLRD-UHFFFAOYSA-N
XLogP3.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457183
6-[(2-fluorophenyl)methylamino]-2-propyl-1H-pyrimidine-4-thione
CID 82457358
6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione
CID 82457323
2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione
CID 82457482
6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione
CID 82457376
6-tert-butyl-2-propyl-1H-pyrimidine-4-thione
CID 106475830
2-ethyl-6-[(2-fluorophenyl)methylamino]-1H-pyrimidine-4-thione
CID 82457241
2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione
CID 82457207
2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione
CID 82457231
6-N-ethyl-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4,6-triamine
CID 80772345
6-(methylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 82457629
5-propyl-N-(pyridin-4-ylmethyl)-1,3-thiazol-2-amine
CID 104599847

Frequently Asked Questions

What is the IUPAC name of 2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione (CID 82457360) is 2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione is CCCc1nc(=S)cc(NCc2ccncc2)[nH]1.
What is the InChIKey of 2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione?
The InChIKey is XHRSRJNGSNZLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-2-3-11-16-12(8-13(18)17-11)15-9-10-4-6-14-7-5-10/h4-8H,2-3,9H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione?
2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione has a molecular weight of 260.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).