5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

C12H19BrN4S — CID 106479997

IUPAC5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(N2CCN(C)CC2)nc(=S)c1Br
InChIInChI=1S/C12H19BrN4S/c1-8(2)10-9(13)11(18)15-12(14-10)17-6-4-16(3)5-7-17/h8H,4-7H2,1-3H3,(H,14,15,18)
InChIKeyUSDHKWQMAKNGDC-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.78
Rot. Bonds2

About 5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106479997) has the molecular formula C12H19BrN4S and a molecular weight of 331.28 g/mol. Its IUPAC name is 5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106479997
Molecular FormulaC12H19BrN4S
Molecular Weight331.28 g/mol
Exact Mass330.05
IUPAC Name5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(N2CCN(C)CC2)nc(=S)c1Br
InChIInChI=1S/C12H19BrN4S/c1-8(2)10-9(13)11(18)15-12(14-10)17-6-4-16(3)5-7-17/h8H,4-7H2,1-3H3,(H,14,15,18)
InChIKeyUSDHKWQMAKNGDC-UHFFFAOYSA-N
XLogP2.78
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.78
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)-1H-pyrimidine-4-thione
CID 106475804
6-ethyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106476055
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
5-bromo-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106478974
5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106479497
5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione
CID 106479640
5-bromo-6-ethyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106479762
5-bromo-2-(diethylamino)-6-ethyl-1H-pyrimidine-4-thione
CID 106479887
5-bromo-6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106479998
5-bromo-2-(dimethylamino)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480025

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106479997) is 5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1[nH]c(N2CCN(C)CC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is USDHKWQMAKNGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4S/c1-8(2)10-9(13)11(18)15-12(14-10)17-6-4-16(3)5-7-17/h8H,4-7H2,1-3H3,(H,14,15,18).
What are the key properties of 5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 331.28 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).