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

C11H15BrN4O — CID 136957990

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCN3CCCC3C2)c1Br
InChIInChI=1S/C11H15BrN4O/c12-9-10(13-7-14-11(9)17)16-5-4-15-3-1-2-8(15)6-16/h7-8H,1-6H2,(H,13,14,17)
InChIKeyCLPJPDZGMURQDO-UHFFFAOYSA-N
MW299.17 g/mol
LogP0.82
Rot. Bonds1

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

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-1H-pyrimidin-6-one (PubChem CID 136957990) has the molecular formula C11H15BrN4O and a molecular weight of 299.17 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-1H-pyrimidin-6-one
PubChem CID136957990
Molecular FormulaC11H15BrN4O
Molecular Weight299.17 g/mol
Exact Mass298.04
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCN3CCCC3C2)c1Br
InChIInChI=1S/C11H15BrN4O/c12-9-10(13-7-14-11(9)17)16-5-4-15-3-1-2-8(15)6-16/h7-8H,1-6H2,(H,13,14,17)
InChIKeyCLPJPDZGMURQDO-UHFFFAOYSA-N
XLogP0.82
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136672453
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 136687967
5-bromo-4-(2,4-dimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136726429
5-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731504
5-bromo-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780969
5-bromo-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780976
5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781010
5-bromo-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781020
5-bromo-4-[cyclopropyl(piperidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805288
5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136805298
5-bromo-4-[ethyl(piperidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805307
5-bromo-4-[methyl(piperidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805314

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-1H-pyrimidin-6-one?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-1H-pyrimidin-6-one (CID 136957990) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCN3CCCC3C2)c1Br.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-1H-pyrimidin-6-one?
The InChIKey is CLPJPDZGMURQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O/c12-9-10(13-7-14-11(9)17)16-5-4-15-3-1-2-8(15)6-16/h7-8H,1-6H2,(H,13,14,17).
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-1H-pyrimidin-6-one?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-1H-pyrimidin-6-one has a molecular weight of 299.17 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 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-1H-pyrimidin-6-one is sourced from PubChem (CID 136957990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).