3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one

C12H20ClN3O2 — CID 114211784

IUPAC3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCOCCC(CCl)Nc1nccn(C(C)C)c1=O
InChIInChI=1S/C12H20ClN3O2/c1-9(2)16-6-5-14-11(12(16)17)15-10(8-13)4-7-18-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyLEKUNLDKELMJHI-UHFFFAOYSA-N
MW273.76 g/mol
LogP1.88
Rot. Bonds7

About 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one

3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one (PubChem CID 114211784) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one
PubChem CID114211784
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Name3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCOCCC(CCl)Nc1nccn(C(C)C)c1=O
InChIInChI=1S/C12H20ClN3O2/c1-9(2)16-6-5-14-11(12(16)17)15-10(8-13)4-7-18-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyLEKUNLDKELMJHI-UHFFFAOYSA-N
XLogP1.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.88
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-[(1-chloro-4-methoxybutan-2-yl)amino]-1-cyclopropylpyrazin-2-one
CID 114211768
1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one
CID 114150934
3-[(4-chloro-1-methoxybutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 106154116
3-[(2-chloro-3-methoxypropyl)amino]-1-propan-2-ylpyrazin-2-one
CID 65027172
1-ethyl-3-[(1-hydroxy-4-methoxybutan-2-yl)amino]pyrazin-2-one
CID 114210811
1-tert-butyl-3-(4-methoxybutan-2-ylamino)pyrazin-2-one
CID 64604064
3-(4-aminobutan-2-ylamino)-1-propan-2-ylpyrazin-2-one
CID 83178717
3-(ethylamino)-1-propan-2-ylpyrazin-2-one
CID 62938422
3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 114155564
3-[1-(diethylamino)propan-2-ylamino]-1-propan-2-ylpyrazin-2-one
CID 62929854
1-propan-2-yl-3-(propylamino)pyrazin-2-one
CID 53015093
1-propan-2-yl-3-(1-pyridin-4-ylethylamino)pyrazin-2-one
CID 62939325

Frequently Asked Questions

What is the IUPAC name of 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one (CID 114211784) is 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one is COCCC(CCl)Nc1nccn(C(C)C)c1=O.
What is the InChIKey of 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is LEKUNLDKELMJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2/c1-9(2)16-6-5-14-11(12(16)17)15-10(8-13)4-7-18-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,15).
What are the key properties of 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one?
3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 273.76 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 114211784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).