2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione

C13H22N4S — CID 106476741

IUPAC2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC2CN(C)CCN2C)nc(=S)c1C
InChIInChI=1S/C13H22N4S/c1-9-10(2)14-12(15-13(9)18)7-11-8-16(3)5-6-17(11)4/h11H,5-8H2,1-4H3,(H,14,15,18)
InChIKeyXWCHRZRVFAOCQA-UHFFFAOYSA-N
MW266.41 g/mol
LogP1.54
Rot. Bonds2

About 2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione

2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476741) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476741
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC2CN(C)CCN2C)nc(=S)c1C
InChIInChI=1S/C13H22N4S/c1-9-10(2)14-12(15-13(9)18)7-11-8-16(3)5-6-17(11)4/h11H,5-8H2,1-4H3,(H,14,15,18)
InChIKeyXWCHRZRVFAOCQA-UHFFFAOYSA-N
XLogP1.54
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.54
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-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475466
2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475646
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475718
6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
CID 106475893
6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione
CID 106475972
5,6-dimethyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106476601
2-(1,4-dimethylpiperazin-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476669
2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476684
2-[2-(dimethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476703
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476723
2-(1,4-dimethylpiperazin-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476915
2-(1,4-dimethyl-1,4-diazepan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476951

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476741) is 2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(CC2CN(C)CCN2C)nc(=S)c1C.
What is the InChIKey of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is XWCHRZRVFAOCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-9-10(2)14-12(15-13(9)18)7-11-8-16(3)5-6-17(11)4/h11H,5-8H2,1-4H3,(H,14,15,18).
What are the key properties of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 266.41 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).