5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione

C11H17BrN4S — CID 106480905

IUPAC5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione
SMILESCN1CCCN(C)C(c2ncc(Br)c(=S)[nH]2)C1
InChIInChI=1S/C11H17BrN4S/c1-15-4-3-5-16(2)9(7-15)10-13-6-8(12)11(17)14-10/h6,9H,3-5,7H2,1-2H3,(H,13,14,17)
InChIKeyZRZFGVLMYAXOLY-UHFFFAOYSA-N
MW317.26 g/mol
LogP2.21
Rot. Bonds1

About 5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione

5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106480905) has the molecular formula C11H17BrN4S and a molecular weight of 317.26 g/mol. Its IUPAC name is 5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione
PubChem CID106480905
Molecular FormulaC11H17BrN4S
Molecular Weight317.26 g/mol
Exact Mass316.04
IUPAC Name5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione
SMILESCN1CCCN(C)C(c2ncc(Br)c(=S)[nH]2)C1
InChIInChI=1S/C11H17BrN4S/c1-15-4-3-5-16(2)9(7-15)10-13-6-8(12)11(17)14-10/h6,9H,3-5,7H2,1-2H3,(H,13,14,17)
InChIKeyZRZFGVLMYAXOLY-UHFFFAOYSA-N
XLogP2.21
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione (CID 106480905) is 5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione is CN1CCCN(C)C(c2ncc(Br)c(=S)[nH]2)C1.
What is the InChIKey of 5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is ZRZFGVLMYAXOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4S/c1-15-4-3-5-16(2)9(7-15)10-13-6-8(12)11(17)14-10/h6,9H,3-5,7H2,1-2H3,(H,13,14,17).
What are the key properties of 5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione?
5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 317.26 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).