3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one

C12H20ClN3O — CID 106154553

IUPAC3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(NCCCC(C)CCl)c1=O
InChIInChI=1S/C12H20ClN3O/c1-3-16-8-7-15-11(12(16)17)14-6-4-5-10(2)9-13/h7-8,10H,3-6,9H2,1-2H3,(H,14,15)
InChIKeyVZWRJNRQTNCWHD-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.33
Rot. Bonds7

About 3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one

3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one (PubChem CID 106154553) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one.

Molecular Properties

Compound Name3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one
PubChem CID106154553
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(NCCCC(C)CCl)c1=O
InChIInChI=1S/C12H20ClN3O/c1-3-16-8-7-15-11(12(16)17)14-6-4-5-10(2)9-13/h7-8,10H,3-6,9H2,1-2H3,(H,14,15)
InChIKeyVZWRJNRQTNCWHD-UHFFFAOYSA-N
XLogP2.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(3-hydroxypropylamino)pyrazin-2-one
CID 62939492
1-ethyl-3-(2-propan-2-yloxyethylamino)pyrazin-2-one
CID 104577036
3-(4-chloropentylamino)-1-propylpyrazin-2-one
CID 106124558
3-(3-ethoxypropylamino)-1-ethylpyrazin-2-one
CID 62940527
1-ethyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one
CID 113327814
3-(3-chloropropylamino)-1-propylpyrazin-2-one
CID 65030283
1-ethyl-3-[[2-methyl-3-(methylamino)propyl]amino]pyrazin-2-one
CID 115303205
1-(2-methylpropyl)-3-(pentylamino)pyrazin-2-one
CID 62940519
3-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 65037499
3-(5-chloropentylamino)-1-propylpyrazin-2-one
CID 107320514
3-(7-methyloctylamino)-1-(2-methylpropyl)pyrazin-2-one
CID 107816214
3-[3-(2-aminoethoxy)propylamino]-1-ethylpyrazin-2-one
CID 114171621

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one?
The IUPAC name of 3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one (CID 106154553) is 3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one.
What is the SMILES notation for 3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one?
The canonical SMILES for 3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one is CCn1ccnc(NCCCC(C)CCl)c1=O.
What is the InChIKey of 3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one?
The InChIKey is VZWRJNRQTNCWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-3-16-8-7-15-11(12(16)17)14-6-4-5-10(2)9-13/h7-8,10H,3-6,9H2,1-2H3,(H,14,15).
What are the key properties of 3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one?
3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one has a molecular weight of 257.76 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one is sourced from PubChem (CID 106154553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).