3-(4-chloropentylamino)-1-propylpyrazin-2-one

C12H20ClN3O — CID 106124558

IUPAC3-(4-chloropentylamino)-1-propylpyrazin-2-one
SMILESCCCn1ccnc(NCCCC(C)Cl)c1=O
InChIInChI=1S/C12H20ClN3O/c1-3-8-16-9-7-15-11(12(16)17)14-6-4-5-10(2)13/h7,9-10H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyFBIBZYYYJPAYOV-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.47
Rot. Bonds7

About 3-(4-chloropentylamino)-1-propylpyrazin-2-one

3-(4-chloropentylamino)-1-propylpyrazin-2-one (PubChem CID 106124558) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-(4-chloropentylamino)-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-(4-chloropentylamino)-1-propylpyrazin-2-one
PubChem CID106124558
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-(4-chloropentylamino)-1-propylpyrazin-2-one
SMILESCCCn1ccnc(NCCCC(C)Cl)c1=O
InChIInChI=1S/C12H20ClN3O/c1-3-8-16-9-7-15-11(12(16)17)14-6-4-5-10(2)13/h7,9-10H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyFBIBZYYYJPAYOV-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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

3-(3-chloropropylamino)-1-propylpyrazin-2-one
CID 65030283
3-(5-chloropentylamino)-1-propylpyrazin-2-one
CID 107320514
2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid
CID 80539578
4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanamide
CID 62940196
3-[3-(2-chloroethoxy)propylamino]-1-propylpyrazin-2-one
CID 114171266
3-[2-(3-methylbutoxy)ethylamino]-1-propylpyrazin-2-one
CID 62927925
3-[(3-oxo-4-propylpyrazin-2-yl)amino]propane-1-sulfonamide
CID 55157567
6-[(3-oxo-4-propylpyrazin-2-yl)amino]hexanoic acid
CID 62938901
1-(2-methylpropyl)-3-(pentylamino)pyrazin-2-one
CID 62940519
3-[(5-chloro-4-methylpentyl)amino]-1-ethylpyrazin-2-one
CID 106154553
2-[(3-oxo-4-propylpyrazin-2-yl)amino]ethylurea
CID 83113430
N-(4-methylpentyl)-1-propylimidazol-2-amine
CID 106572167

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropentylamino)-1-propylpyrazin-2-one?
The IUPAC name of 3-(4-chloropentylamino)-1-propylpyrazin-2-one (CID 106124558) is 3-(4-chloropentylamino)-1-propylpyrazin-2-one.
What is the SMILES notation for 3-(4-chloropentylamino)-1-propylpyrazin-2-one?
The canonical SMILES for 3-(4-chloropentylamino)-1-propylpyrazin-2-one is CCCn1ccnc(NCCCC(C)Cl)c1=O.
What is the InChIKey of 3-(4-chloropentylamino)-1-propylpyrazin-2-one?
The InChIKey is FBIBZYYYJPAYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-3-8-16-9-7-15-11(12(16)17)14-6-4-5-10(2)13/h7,9-10H,3-6,8H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-chloropentylamino)-1-propylpyrazin-2-one?
3-(4-chloropentylamino)-1-propylpyrazin-2-one has a molecular weight of 257.76 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropentylamino)-1-propylpyrazin-2-one is sourced from PubChem (CID 106124558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).