6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione

C13H22N4S — CID 106475804

IUPAC6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
SMILESCN1CCN(c2nc(=S)cc(C(C)(C)C)[nH]2)CC1
InChIInChI=1S/C13H22N4S/c1-13(2,3)10-9-11(18)15-12(14-10)17-7-5-16(4)6-8-17/h9H,5-8H2,1-4H3,(H,14,15,18)
InChIKeySGBPUNKYYKDOSU-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.19
Rot. Bonds1

About 6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione (PubChem CID 106475804) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
PubChem CID106475804
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
SMILESCN1CCN(c2nc(=S)cc(C(C)(C)C)[nH]2)CC1
InChIInChI=1S/C13H22N4S/c1-13(2,3)10-9-11(18)15-12(14-10)17-7-5-16(4)6-8-17/h9H,5-8H2,1-4H3,(H,14,15,18)
InChIKeySGBPUNKYYKDOSU-UHFFFAOYSA-N
XLogP2.19
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Tert-butyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimidine
CID 139351424
2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475046
2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475327
6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106475554
6-tert-butyl-2-(dimethylamino)-1H-pyrimidine-4-thione
CID 106475832
6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
CID 106475893
6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione
CID 106475950
6-ethyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106476055
6-ethyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106476082
5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106476824
6-methyl-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477832
6-ethyl-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106478085

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione (CID 106475804) is 6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione is CN1CCN(c2nc(=S)cc(C(C)(C)C)[nH]2)CC1.
What is the InChIKey of 6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The InChIKey is SGBPUNKYYKDOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-13(2,3)10-9-11(18)15-12(14-10)17-7-5-16(4)6-8-17/h9H,5-8H2,1-4H3,(H,14,15,18).
What are the key properties of 6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione has a molecular weight of 266.41 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).