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

C12H18ClN3O2 — CID 114211768

IUPAC3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-cyclopropylpyrazin-2-one
SMILESCOCCC(CCl)Nc1nccn(C2CC2)c1=O
InChIInChI=1S/C12H18ClN3O2/c1-18-7-4-9(8-13)15-11-12(17)16(6-5-14-11)10-2-3-10/h5-6,9-10H,2-4,7-8H2,1H3,(H,14,15)
InChIKeyZJNYRJGBJSFRIW-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.63
Rot. Bonds7

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

3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-cyclopropylpyrazin-2-one (PubChem CID 114211768) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-cyclopropylpyrazin-2-one.

Molecular Properties

Compound Name3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-cyclopropylpyrazin-2-one
PubChem CID114211768
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-cyclopropylpyrazin-2-one
SMILESCOCCC(CCl)Nc1nccn(C2CC2)c1=O
InChIInChI=1S/C12H18ClN3O2/c1-18-7-4-9(8-13)15-11-12(17)16(6-5-14-11)10-2-3-10/h5-6,9-10H,2-4,7-8H2,1H3,(H,14,15)
InChIKeyZJNYRJGBJSFRIW-UHFFFAOYSA-N
XLogP1.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.63
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-propan-2-ylpyrazin-2-one
CID 114211784
1-cyclopropyl-3-(pentan-2-ylamino)pyrazin-2-one
CID 62940516
methyl 2-[(4-cyclopropyl-3-oxopyrazin-2-yl)amino]propanoate
CID 62938795
3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one
CID 66089237
3-[(4-cyclopropyl-3-oxopyrazin-2-yl)amino]butanoic acid
CID 62938370
3-[2-(2-chloroethoxy)ethylamino]-1-cyclopropylpyrazin-2-one
CID 65027595
1-cyclopropyl-3-[(1-methoxycyclobutyl)methylamino]pyrazin-2-one
CID 103989758
1-ethyl-3-[(1-hydroxy-4-methoxybutan-2-yl)amino]pyrazin-2-one
CID 114210811
3-[(1-amino-3-phenylpropan-2-yl)amino]-1-cyclopropylpyrazin-2-one
CID 63759970
3-(4-chlorobutylamino)-1-cyclopropylpyrazin-2-one
CID 106845044
1-tert-butyl-3-[(4-chloro-1-methoxybutan-2-yl)amino]pyrazin-2-one
CID 114150934
1-cyclopropyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazin-2-one
CID 113356058

Frequently Asked Questions

What is the IUPAC name of 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-cyclopropylpyrazin-2-one?
The IUPAC name of 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-cyclopropylpyrazin-2-one (CID 114211768) is 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-cyclopropylpyrazin-2-one.
What is the SMILES notation for 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-cyclopropylpyrazin-2-one?
The canonical SMILES for 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-cyclopropylpyrazin-2-one is COCCC(CCl)Nc1nccn(C2CC2)c1=O.
What is the InChIKey of 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-cyclopropylpyrazin-2-one?
The InChIKey is ZJNYRJGBJSFRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-18-7-4-9(8-13)15-11-12(17)16(6-5-14-11)10-2-3-10/h5-6,9-10H,2-4,7-8H2,1H3,(H,14,15).
What are the key properties of 3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-cyclopropylpyrazin-2-one?
3-[(1-chloro-4-methoxybutan-2-yl)amino]-1-cyclopropylpyrazin-2-one has a molecular weight of 271.75 g/mol, XLogP of 1.63, 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-cyclopropylpyrazin-2-one is sourced from PubChem (CID 114211768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).