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

C12H16ClN5O2 — CID 79931251

IUPAC2-(6-chloro-5-nitropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN5O2/c1-8-5-16-4-2-3-9(16)6-17(8)12-10(18(19)20)11(13)14-7-15-12/h7-9H,2-6H2,1H3
InChIKeyHIHSSPDFXMZZLY-UHFFFAOYSA-N
MW297.75 g/mol
LogP1.71
Rot. Bonds2

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

2-(6-chloro-5-nitropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 79931251) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is 2-(6-chloro-5-nitropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(6-chloro-5-nitropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID79931251
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC Name2-(6-chloro-5-nitropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN5O2/c1-8-5-16-4-2-3-9(16)6-17(8)12-10(18(19)20)11(13)14-7-15-12/h7-9H,2-6H2,1H3
InChIKeyHIHSSPDFXMZZLY-UHFFFAOYSA-N
XLogP1.71
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine
CID 62102665
4-(6-chloro-5-nitropyrimidin-4-yl)-3-methylmorpholine
CID 62102340
2-(3-chloropyrazin-2-yl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79925406
2-(6-chloro-5-nitropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 62101518
6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitropyridin-2-amine
CID 80836642
2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943298
6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-propan-2-ylpyrimidin-4-amine
CID 80837323
2-(5-iodopyrimidin-2-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 104843810
1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106836974
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid
CID 80517230
[1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 112627029
2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole
CID 62230339

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-nitropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(6-chloro-5-nitropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 79931251) is 2-(6-chloro-5-nitropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(6-chloro-5-nitropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(6-chloro-5-nitropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CC1CN2CCCC2CN1c1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-(6-chloro-5-nitropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is HIHSSPDFXMZZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2/c1-8-5-16-4-2-3-9(16)6-17(8)12-10(18(19)20)11(13)14-7-15-12/h7-9H,2-6H2,1H3.
What are the key properties of 2-(6-chloro-5-nitropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-(6-chloro-5-nitropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 297.75 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-nitropyrimidin-4-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 79931251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).