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

C9H14ClN3O2 — CID 106154188

IUPAC3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one
SMILESCOCC(CCCl)Nc1ncc[nH]c1=O
InChIInChI=1S/C9H14ClN3O2/c1-15-6-7(2-3-10)13-8-9(14)12-5-4-11-8/h4-5,7H,2-3,6H2,1H3,(H,11,13)(H,12,14)
InChIKeyKJPYJMPGEYKEKT-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.83
Rot. Bonds6

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

3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one (PubChem CID 106154188) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one
PubChem CID106154188
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one
SMILESCOCC(CCCl)Nc1ncc[nH]c1=O
InChIInChI=1S/C9H14ClN3O2/c1-15-6-7(2-3-10)13-8-9(14)12-5-4-11-8/h4-5,7H,2-3,6H2,1H3,(H,11,13)(H,12,14)
InChIKeyKJPYJMPGEYKEKT-UHFFFAOYSA-N
XLogP0.83
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one?
The IUPAC name of 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one (CID 106154188) is 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one?
The canonical SMILES for 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one is COCC(CCCl)Nc1ncc[nH]c1=O.
What is the InChIKey of 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one?
The InChIKey is KJPYJMPGEYKEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-15-6-7(2-3-10)13-8-9(14)12-5-4-11-8/h4-5,7H,2-3,6H2,1H3,(H,11,13)(H,12,14).
What are the key properties of 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one?
3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one has a molecular weight of 231.68 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one is sourced from PubChem (CID 106154188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).