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

C12H16ClFN4 — CID 79943298

IUPAC2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1c1nc(Cl)ncc1F
InChIInChI=1S/C12H16ClFN4/c1-8-6-17-4-2-3-9(17)7-18(8)11-10(14)5-15-12(13)16-11/h5,8-9H,2-4,6-7H2,1H3
InChIKeyXHUUJIHASOVPKJ-UHFFFAOYSA-N
MW270.74 g/mol
LogP1.94
Rot. Bonds1

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

2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 79943298) has the molecular formula C12H16ClFN4 and a molecular weight of 270.74 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID79943298
Molecular FormulaC12H16ClFN4
Molecular Weight270.74 g/mol
Exact Mass270.10
IUPAC Name2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1c1nc(Cl)ncc1F
InChIInChI=1S/C12H16ClFN4/c1-8-6-17-4-2-3-9(17)7-18(8)11-10(14)5-15-12(13)16-11/h5,8-9H,2-4,6-7H2,1H3
InChIKeyXHUUJIHASOVPKJ-UHFFFAOYSA-N
XLogP1.94
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 79943298) is 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CC1CN2CCCC2CN1c1nc(Cl)ncc1F.
What is the InChIKey of 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is XHUUJIHASOVPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN4/c1-8-6-17-4-2-3-9(17)7-18(8)11-10(14)5-15-12(13)16-11/h5,8-9H,2-4,6-7H2,1H3.
What are the key properties of 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 270.74 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 79943298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).