5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione

C12H20N4S — CID 106476824

IUPAC5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(N2CCN(C)CC2)nc1=S
InChIInChI=1S/C12H20N4S/c1-4-10-9(2)13-12(14-11(10)17)16-7-5-15(3)6-8-16/h4-8H2,1-3H3,(H,13,14,17)
InChIKeyNKBUHKOZZRPXGK-UHFFFAOYSA-N
MW252.39 g/mol
LogP1.76
Rot. Bonds2

About 5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione

5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione (PubChem CID 106476824) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
PubChem CID106476824
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(N2CCN(C)CC2)nc1=S
InChIInChI=1S/C12H20N4S/c1-4-10-9(2)13-12(14-11(10)17)16-7-5-15(3)6-8-16/h4-8H2,1-3H3,(H,13,14,17)
InChIKeyNKBUHKOZZRPXGK-UHFFFAOYSA-N
XLogP1.76
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.76
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

2-(dimethylamino)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 21488402
N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide
CID 126756557
(8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide
CID 126757010
2-Amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione
CID 139494686
2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475046
6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106475804
6-ethyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106476055
5,6-dimethyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106476577
5-ethyl-6-methyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106476846
2-(1,4-dimethylpiperazin-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476915
2-(diethylamino)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476970
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476990

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione (CID 106476824) is 5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(N2CCN(C)CC2)nc1=S.
What is the InChIKey of 5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The InChIKey is NKBUHKOZZRPXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-4-10-9(2)13-12(14-11(10)17)16-7-5-15(3)6-8-16/h4-8H2,1-3H3,(H,13,14,17).
What are the key properties of 5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione has a molecular weight of 252.39 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).