3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one

C11H18ClN3O2 — CID 65027172

IUPAC3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCOCC(Cl)CNc1nccn(C(C)C)c1=O
InChIInChI=1S/C11H18ClN3O2/c1-8(2)15-5-4-13-10(11(15)16)14-6-9(12)7-17-3/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)
InChIKeyCQACWNJRQDQKEH-UHFFFAOYSA-N
MW259.74 g/mol
LogP1.49
Rot. Bonds6

About 3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one

3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one (PubChem CID 65027172) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one
PubChem CID65027172
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCOCC(Cl)CNc1nccn(C(C)C)c1=O
InChIInChI=1S/C11H18ClN3O2/c1-8(2)15-5-4-13-10(11(15)16)14-6-9(12)7-17-3/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)
InChIKeyCQACWNJRQDQKEH-UHFFFAOYSA-N
XLogP1.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-3-methoxypropyl)amino]-1-methylpyrazin-2-one
CID 65027955
1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one
CID 65027121
3-[(3-methoxy-2-methylpropyl)amino]-1-methylpyrazin-2-one
CID 62939228
3-(ethylamino)-1-propan-2-ylpyrazin-2-one
CID 62938422
1-propan-2-yl-3-(propylamino)pyrazin-2-one
CID 53015093
3-[2-(2,2-difluoroethoxy)ethylamino]-1-propan-2-ylpyrazin-2-one
CID 114127782
3-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid
CID 81065935
3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one
CID 114211784
3-[(3-methoxy-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 62929149
3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one
CID 106141809
2,2-dimethyl-3-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanamide
CID 106277774
3-[3-(2-aminoethoxy)propylamino]-1-propan-2-ylpyrazin-2-one
CID 106308205

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one (CID 65027172) is 3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one is COCC(Cl)CNc1nccn(C(C)C)c1=O.
What is the InChIKey of 3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is CQACWNJRQDQKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-8(2)15-5-4-13-10(11(15)16)14-6-9(12)7-17-3/h4-5,8-9H,6-7H2,1-3H3,(H,13,14).
What are the key properties of 3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one?
3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 259.74 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 65027172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).