4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine

C12H18BrN5 — CID 80854580

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine
SMILESCNc1ncc(Br)c(N2CCN3CCCC3C2)n1
InChIInChI=1S/C12H18BrN5/c1-14-12-15-7-10(13)11(16-12)18-6-5-17-4-2-3-9(17)8-18/h7,9H,2-6,8H2,1H3,(H,14,15,16)
InChIKeyFUIYGJDPTCECGO-UHFFFAOYSA-N
MW312.22 g/mol
LogP1.57
Rot. Bonds2

About 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine (PubChem CID 80854580) has the molecular formula C12H18BrN5 and a molecular weight of 312.22 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine
PubChem CID80854580
Molecular FormulaC12H18BrN5
Molecular Weight312.22 g/mol
Exact Mass311.07
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine
SMILESCNc1ncc(Br)c(N2CCN3CCCC3C2)n1
InChIInChI=1S/C12H18BrN5/c1-14-12-15-7-10(13)11(16-12)18-6-5-17-4-2-3-9(17)8-18/h7,9H,2-6,8H2,1H3,(H,14,15,16)
InChIKeyFUIYGJDPTCECGO-UHFFFAOYSA-N
XLogP1.57
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine (CID 80854580) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine is CNc1ncc(Br)c(N2CCN3CCCC3C2)n1.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine?
The InChIKey is FUIYGJDPTCECGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5/c1-14-12-15-7-10(13)11(16-12)18-6-5-17-4-2-3-9(17)8-18/h7,9H,2-6,8H2,1H3,(H,14,15,16).
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine has a molecular weight of 312.22 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine is sourced from PubChem (CID 80854580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).