2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C13H19BrN4 — CID 107084550

IUPAC2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1c1ncc(CBr)cn1
InChIInChI=1S/C13H19BrN4/c1-10-8-17-4-2-3-12(17)9-18(10)13-15-6-11(5-14)7-16-13/h6-7,10,12H,2-5,8-9H2,1H3
InChIKeyZREZELCQHWLFFY-UHFFFAOYSA-N
MW311.23 g/mol
LogP2.04
Rot. Bonds2

About 2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 107084550) has the molecular formula C13H19BrN4 and a molecular weight of 311.23 g/mol. Its IUPAC name is 2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID107084550
Molecular FormulaC13H19BrN4
Molecular Weight311.23 g/mol
Exact Mass310.08
IUPAC Name2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1c1ncc(CBr)cn1
InChIInChI=1S/C13H19BrN4/c1-10-8-17-4-2-3-12(17)9-18(10)13-15-6-11(5-14)7-16-13/h6-7,10,12H,2-5,8-9H2,1H3
InChIKeyZREZELCQHWLFFY-UHFFFAOYSA-N
XLogP2.04
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-iodopyrimidin-2-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 104843810
1-[6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]butan-2-amine
CID 80629818
2-[6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-pyridinyl]ethanamine
CID 80634545
[5-chloro-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-pyridinyl]methanamine
CID 79924881
4-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyrimidine-5-carboxylic acid
CID 83180576
[5-methyl-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-pyridinyl]methanol
CID 80628200
2-[4-(bromomethyl)-2-chlorophenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 107084529
5-methyl-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridin-3-amine
CID 79940906
3-methyl-2-(5-methyl-3-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 107586886
5-(bromomethyl)-2-(3,4-dimethylpiperidin-1-yl)pyrimidine
CID 107085225
2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943298
4-chloro-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,5-triazin-2-amine
CID 80854716

Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 107084550) is 2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CC1CN2CCCC2CN1c1ncc(CBr)cn1.
What is the InChIKey of 2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is ZREZELCQHWLFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4/c1-10-8-17-4-2-3-12(17)9-18(10)13-15-6-11(5-14)7-16-13/h6-7,10,12H,2-5,8-9H2,1H3.
What are the key properties of 2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 311.23 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 107084550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).